Vibrational, NMR spectrum and orbital analysis of 3,3',5,5'-tetrabromobisphenol A: a combined experimental and computational study.

PubMed

Qiu, Shanshan; Wei, Jin; Pan, Feng; Liu, Jingping; Zhang, Aiqian

2013-03-15

In the present work, the experimental and theoretical studies on the structure, vibrations, NMR and HOMO-LUMO analysis of 3,3',5,5'-tetrabromobisphenol A (TBBPA) are presented. The FT-IR (400-4000 cm(-1)) and FT-Raman (100-4000 cm(-1)) spectra of TBBPA were recorded. The molecular geometry, vibrational frequencies were calculated by using density functional theory (DFT) method with the 6-31G(d) basis set. The optimized geometric properties, scaled vibrational wavenumbers, IR intensities, Raman activities show good agreement with the experimental data. The assigned vibrational modes of the IR and Raman spectra were compared with the corresponding properties of the polybrominated diphenyl ethers (PBDEs). Comparative analysis indicated that the red shift of C-Br vibration could probably be ascribed to the further electronic density equalization due to the p-π conjugation between O atom and the benzene. The natural bonding orbital (NBO) analysis demonstrated that the intermolecular hyperconjugative interactions are mainly formed by the orbital overlap between σ (O-H), σ(*) (C-C), π (C-C), π(*) (C-C) bond orbitals. Compared to the higher E((2)) value (33.65-34.82 kcal/mol) originated from LP(2)O to π(*) (C-C), the one (E((2)): 8.23-9.73 kcal/mol) from LP(3)Br and π(*) (C-C) contributes to the preferential tendency of C-Br breakage to the C-O breakage in the transformation. The calculated NMR results obtained on the 6-31G(d) level proves good agreement with the experimental data (r(2)=0.999). Analysis of isosurface of the related orbital shows that all the main excitation exhibit π-π(*) character localized on the benzene rings. Copyright © 2012 Elsevier B.V. All rights reserved.

On-line damage detection in rotating machinery

NASA Astrophysics Data System (ADS)

Alkhalifa, Tareq Jawad

This work is concerned with a set of techniques to detect internal defects in uniform circular discs (rotors). An internal defect is intentionally manufactured in stereolithographic discs by a rapid prototyping process using cured resin SL 5170 material. The analysis and results presented here are limited to a uniform circular disc, with internal defects, mounted on a uniform flexible circular shaft. The setup is comprised of a Bently Nevada rotor kit connected to a data acquisition system. The rotor consists of a disc and shaft that is supported by journal bearings and is coupled to a motor by a rubber joint. Damage produces localized changes in the strain energy, which is quantified to characterize the damage. Based on previous research, the Strain Energy Damage Index (SEDI) is utilized to localize the damage due to strain energy differences between damaged and undamaged modes. To accomplish the objective, this work covers three types of analysis: finite element analysis, vibration analysis, and experimental modal analysis. Finite element analysis (using SDRC Ideas software) is performed to develop a multi-degree-of-freedom (MDOF) rotor system with internal damage, and its dynamic characteristics are investigated. The analysis is performed for two different types damage cases: radial damage and circular damage. Parametric study for radial damage and random noise to undamaged disc have been investigated to predict the effect of noise in the damage detection. The developed on-line damage detection technique for rotating equipment incorporates and couples both vibration analysis and experimental modal analysis. The dynamic investigation of the rotating discs (with and without defect) is conducted by vibration signal analysis (using proximity sensors, data acquisition and LabView). The vibration analysis provides a unique vibration signature for the damaged disc, which indicates the existence of the damage. The vibration data are acquired at different running speeds (1000, 2500, 5000 rpm). Then the dynamic investigation of non-rotating discs (with and without defect) is conducted by experimental modal analysis (using STAR software). While the vibration analysis detects and indicates the existence of damage while the disc is rotating, experimental modal analysis (using STAR and MATLAB software) provides the localization of damage through the modal parameters for a non-rotating disc. Both of the experimental diagnostic algorithms are based on measurement of the dynamic behavior of the damaged disc. The results are compared with the reference, or baseline, one, obtained initially for an undamaged disc. (Abstract shortened by UMI.)

Statistical correlation analysis for comparing vibration data from test and analysis

NASA Technical Reports Server (NTRS)

Butler, T. G.; Strang, R. F.; Purves, L. R.; Hershfeld, D. J.

1986-01-01

A theory was developed to compare vibration modes obtained by NASTRAN analysis with those obtained experimentally. Because many more analytical modes can be obtained than experimental modes, the analytical set was treated as expansion functions for putting both sources in comparative form. The dimensional symmetry was developed for three general cases: nonsymmetric whole model compared with a nonsymmetric whole structural test, symmetric analytical portion compared with a symmetric experimental portion, and analytical symmetric portion with a whole experimental test. The theory was coded and a statistical correlation program was installed as a utility. The theory is established with small classical structures.

Analysis and demonstration of vibration waveform reconstruction in distributed optical fiber vibration sensing system

NASA Astrophysics Data System (ADS)

Zhu, Hui; Shan, Xuekang; Sun, Xiaohan

2017-10-01

A method for reconstructing the vibration waveform from the optical time-domain backscattering pulses in the distributed optical fiber sensing system (DOFSS) is proposed, which allows for extracting and recovering the external vibration signal from the tested pulses by analog signal processing, so that can obtain vibration location and waveform simultaneously. We establish the response model of DOFSS to the external vibration and analyze the effects of system parameters on the operational performance. The main parts of the DOFSS are optimized, including delay fiber length and wavelength, to improve the sensitivity of the system. The experimental system is set up and the vibration amplitudes and reconstructed waveforms are fit well with the original driving signal. The experimental results demonstrate that the performance of vibration waveform reconstruction is good with SNR of 15 dB whenever the external vibrations with different intensities and frequencies exert on the sensing fiber.

Experimental and theoretical investigation of passive damping concepts for member forced and free vibration

NASA Technical Reports Server (NTRS)

Razzaq, Zia; Mykins, David W.

1987-01-01

Potential passive damping concepts for use in space structures are identified. The effectiveness of copper brush, wool swab, and silly putty in chamber dampers is investigated through natural vibration tests on a tubular aluminum member. The member ends have zero translation and possess partial rotational restraints. The silly putty in chamber dampers provide the maximum passive damping efficiency. Forced vibration tests are then conducted with one, two, and three damper chambers containing silly putty. Owing to the limitation of the vibrator used, the performance of these dampers could not be evaluated experimentally until the forcing function was disengaged. Nevertheless, their performance is evaluated through a forced dynamic finite element analysis conducted as a part of this investigation. The theoretical results based on experimentally obtained damping ratios indicate that the passive dampers are considerably more effective under member natural vibration than during forced vibration. Also, the maximum damping under forced vibration occurs at or near resonance.

Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory

NASA Astrophysics Data System (ADS)

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

2015-11-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of Lornoxicam were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameters, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p) and 6-31++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the Vibrational modes calculated using Vibrational Energy Distribution Analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and Lornoxicam is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis and the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like Entropy, Enthalpy, Specific heat capacity and zero vibrational energy have been calculated. Besides, molecular electrostatic potential (MEP) was investigated using theoretical calculations.

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.

Vibrational frequency analysis, FT-IR, DFT and M06-2X studies on tert-Butyl N-(thiophen-2yl)carbamate

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Singer, L. M.; Findlater, M.; Doğan, Hatice; Çırak, Ç.

2014-07-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized tert-Butyl N-(thiophen-2yl)carbamate have been investigated. The experimental FT-IR (4000-400 cm-1) spectrum of the molecule in the solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with the 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The vibrational frequencies have been assigned using potential energy distribution (PED) analysis by using VEDA 4 software. The computational optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with related literature results. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and are depicted.

Structural, vibrational spectroscopic and quantum chemical studies on indole-3-carboxaldehyde

NASA Astrophysics Data System (ADS)

Premkumar, R.; Asath, R. Mohamed; Mathavan, T.; Benial, A. Milton Franklin

2017-05-01

The potential energy surface (PES) scan was performed for indole-3-carboxaldehyde (ICA) and the most stable optimized conformer was predicted using DFT/B3LYP method with 6-31G basis set. The vibrational frequencies of ICA were theoretically calculated by the DFT/B3LYP method with cc-pVTZ basis set using Gaussian 09 program. The vibrational spectra were experimentally recorded by Fourier transform-infrared (FT-IR) and Fourier transform-Raman spectrometer (FT-Raman). The computed vibrational frequencies were scaled by scaling factors to yield a good agreement with observed vibrational frequencies. The theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of potential energy distribution (PED) calculation using VEDA 4.0 program. The molecular interaction, stability and intramolecular charge transfer of ICA were studied using frontier molecular orbitals (FMOs) analysis and Mulliken atomic charge distribution shows the distribution of the atomic charges. The presence of intramolecular charge transfer was studied using natural bond orbital (NBO) analysis.

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.

Dynamic modulus estimation and structural vibration analysis.

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

Gupta, A.

1998-11-18

Often the dynamic elastic modulus of a material with frequency dependent properties is difficult to estimate. These uncertainties are compounded in any structural vibration analysis using the material properties. Here, different experimental techniques are used to estimate the properties of a particular elastomeric material over a broad frequency range. Once the properties are determined, various structures incorporating the elastomer are analyzed by an interactive finite element method to determine natural frequencies and mode shapes. Then, the finite element results are correlated with results obtained by experimental modal analysis.

Vibrational spectroscopic, molecular docking and quantum chemical studies on 6-aminonicotinamide

NASA Astrophysics Data System (ADS)

Mohamed Asath, R.; Premkumar, S.; Mathavan, T.; Milton Franklin Benial, A.

2017-04-01

The most stable molecular structure of 6-aminonicotinamide (ANA) molecule was predicted by conformational analysis and vibrational spectral analysis was carried out by experimental and theoretical methods. The calculated and experimentally observed vibrational frequencies were assigned and compared. The π→π* electronic transition of the molecule was predicted by theoretically calculated ultraviolet-visible spectra in gas and liquid phase and further validated experimentally using ethanol as a solvent. Frontier molecular orbitals analysis was carried out to probe the reactive nature of the ANA molecule and further the site selectivity to specific chemical reactions were effectively analyzed by Fukui function calculation. The molecular electrostatic potential surface was simulated to confirm the reactive sites of the molecule. The natural bond orbital analysis was also performed to understand the intra molecular interactions, which confirms the bioactivity of the ANA molecule. Neuroprotective nature of the ANA molecule was analyzed by molecular docking analysis and the ANA molecule was identified as a good inhibitor against Alzheimer's disease.

Flow induced vibrations in the SSME injector heads

NASA Technical Reports Server (NTRS)

Lepore, Frank A.

1991-01-01

A description is given of the flowfield in the Space Shuttle Main Engine (SSME) powerhead, the mechanisms which control flow-induced vibrations, and previous experimental work. An in-depth description is given of the development phase of the program , which includes the analysis, design, and fabrication of liquid oxygen (LOX) posts models used in the experimental phase, as well as test facilities, equipment, and procedures used. Also covered is the experimental data analysis, which includes overall steady state powerhead flowfield as well as the high frequency response of the LOX posts.

The Shock and Vibration Digest. Volume 7, Number 7, July 1975.

DTIC Science & Technology

Contents: News briefs; Feature article: The application of skeleton curves and limit envelopes to analysis of nonlinear vibration; Abstracts from the current literature--analysis and design, computer programs, environments, phenomenology, experimentation, components, systems; Author index ; Literature review; Book reviews.

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.

Experimental and computational study on molecular structure and vibrational analysis of a modified biomolecule: 5-Bromo-2'-deoxyuridine

NASA Astrophysics Data System (ADS)

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

In the present study, the experimental and theoretical vibrational spectra of 5-bromo-2'-deoxyuridine 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) and density functional B3LYP method with 6-31G(d), 6-31G(d,p), 6-311++G(d) and 6-311++G(d,p) basis sets by Gaussian program, for the first time. The assignments of vibrational frequencies were performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and theoretical vibrational frequencies are compared with the corresponding experimental data and they were seen to be in a good agreement with the each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found.

Non-Synchronous Vibration of Turbomachinery Airfoils

DTIC Science & Technology

2006-03-01

study and prevention of non-synchronous vibrations. Non-synchronous vibrations in turbine engine blades are the result of the interaction of an...was a modern fan vane blade known as the H2 case. This blade encountered NSV in experimental rig testing. An analysis was performed with TURBO ...design stage for flow over turbine engine blades . REFERENCES Anagnostopoulos, P., ed. Flow-Induced Vibrations in Engineering

Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: A density functional theory

NASA Astrophysics Data System (ADS)

Govindasamy, P.; Gunasekaran, S.; Ramkumaar, G. R.

2014-09-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator’s strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated.

Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: a density functional theory.

PubMed

Govindasamy, P; Gunasekaran, S; Ramkumaar, G R

2014-09-15

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm(-1) and 4000-50 cm(-1) respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

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

Bladed disk assemblies; Proceedings of the Eleventh Biennial Conference on Mechanical Vibration and Noise, Boston, MA, Sept. 27-30, 1987

NASA Technical Reports Server (NTRS)

Kielb, R. (Editor); Crawley, E. (Editor); Simonis, J. C. (Editor)

1987-01-01

The present conference on bladed disk assemblies discusses aerodynamic indicial reponse and stability derivatives for a rotor annulus, an analysis of aerodynamically forced turbomachine vibration, the effect of downwash on the nonsteady forces in a turbomachine stage, the vibration of turbomachine blades with root flexibility effects, mistuned bladed disk assembly vibrations, and the model-generation and modal analysis of flexible bladed disk assemblies. Also discussed are the vibration characteristics of a mistuned bladed disk, free and forced vibrations associated with localization phenomena in mistuned assemblies with cyclic symmetry, steam turbine cyclic symmetry through constraint equations, and the interpretation of experimental and theoretical results predicting vibrating turbocharger blade mode shapes.

Integrating Statistical Mechanics with Experimental Data from the Rotational-Vibrational Spectrum of HCl into the Physical Chemistry Laboratory

ERIC Educational Resources Information Center

Findley, Bret R.; Mylon, Steven E.

2008-01-01

We introduce a computer exercise that bridges spectroscopy and thermodynamics using statistical mechanics and the experimental data taken from the commonly used laboratory exercise involving the rotational-vibrational spectrum of HCl. Based on the results from the analysis of their HCl spectrum, students calculate bulk thermodynamic properties…

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.

A vibrational study of inulin by means of experimental and theoretical methods

NASA Astrophysics Data System (ADS)

Balan, C.; Chis, M. I.; Rachisan, A. L.; Baia, M.

2018-07-01

Inulin, a natural polymer formed by several units of fructose and just one unit of glucose, is found in different plants or directly in some fruits or vegetables. Due to its structure it has been used in many applications from medicine, pharmacology or food industry. In spite of this, a complete vibrational analysis of the molecule is missing in the literature. Moreover, there are contradictory results regarding the assignment of certain vibrational modes. Therefore, the aim of this study was to obtain a comprehensive vibrational investigation of inulin by means of experimental (FT-IR and Raman spectroscopy) and theoretical (density functional theory -DFT simulations) methods.

Reduction of low frequency vibration of truck driver and seating system through system parameter identification, sensitivity analysis and active control

NASA Astrophysics Data System (ADS)

Wang, Xu; Bi, Fengrong; Du, Haiping

2018-05-01

This paper aims to develop an 5-degree-of-freedom driver and seating system model for optimal vibration control. A new method for identification of the driver seating system parameters from experimental vibration measurement has been developed. The parameter sensitivity analysis has been conducted considering the random excitation frequency and system parameter uncertainty. The most and least sensitive system parameters for the transmissibility ratio have been identified. The optimised PID controllers have been developed to reduce the driver's body vibration.

Vibrational Softening of a Protein on Ligand Binding

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

Balog, Erica; Perahia, David; Smith, Jeremy C

2011-01-01

Neutron scattering experiments have demonstrated that binding of the cancer drug methotrexate softens the low-frequency vibrations of its target protein, dihydrofolate reductase (DHFR). Here, this softening is fully reproduced using atomic detail normal-mode analysis. Decomposition of the vibrational density of states demonstrates that the largest contributions arise from structural elements of DHFR critical to stability and function. Mode-projection analysis reveals an increase of the breathing-like character of the affected vibrational modes consistent with the experimentally observed increased adiabatic compressibility of the protein on complexation.

Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethylcyclopropene III. 3,3-Dimethyl-1-(trimethylsilyl)cyclopropene

NASA Astrophysics Data System (ADS)

De Maré, G. R.; Panchenko, Yu. N.; Abramenkov, A. V.; Baird, M. S.; Tverezovsky, V. V.; Nizovtsev, A. V.; Bolesov, I. G.

2003-07-01

The experimental Raman and IR vibrational spectra of 3,3-dimethyl-1-(trimethylsilyl)cyclopropene in the liquid phase were recorded. Total geometry optimisation was carried out at the HF/6-31G* level and the HF/6-31G*//HF/6-31G* force field was computed. This force field was corrected by scale factors determined previously (using Pulay's method) for correction of the HF/6-31G*//HF/6-31G* force fields of 3,3-dimethylbutene-1, 1-methyl-, 1,2-dimethyl-, and 3,3-dimethylcyclopropene. The theoretical vibrational frequencies calculated from the scaled quantum mechanical force field and the theoretical intensities obtained from the quantum mechanical calculation were used to construct predicted spectra and to perform the vibrational analysis of the experimental spectra.

3D Finite Element Analysis of Some Structural Modified PC Sleeper with the Vibration Characteristics between Sleeper and Ballast

NASA Astrophysics Data System (ADS)

Sakai, Hirotaka; Urakawa, Fumihiro; Aikawa, Akira; Namura, Akira

The vibration of concrete sleepers is an important factor engendering track deterioration. In this paper, we created a three-dimensional finite element model to reproduce a prestressed concrete (PC) sleeper in detail, expressing influence of ballast layers with a 3D spring series and dampers to reproduce their vibration and dynamic characteristics. Determination of these parameters bases on the experimental modal analysis using an impact excitation technique for PC sleepers by adjusting the accelerance between the analytical results and experimental results. Furthermore, we compared the difference of these characteristics between normal sleepers and those with some structural modifications. Analytical results clarified that such means as sleeper width extension and increased sleeper thickness will influence the reduction of ballasted track vibration as improvements of PC sleepers.

Synthesis of nonlinear frequency responses with experimentally extracted nonlinear modes

NASA Astrophysics Data System (ADS)

Peter, Simon; Scheel, Maren; Krack, Malte; Leine, Remco I.

2018-02-01

Determining frequency response curves is a common task in the vibration analysis of nonlinear systems. Measuring nonlinear frequency responses is often challenging and time consuming due to, e.g., coexisting stable or unstable vibration responses and structure-exciter-interaction. The aim of the current paper is to develop a method for the synthesis of nonlinear frequency responses near an isolated resonance, based on data that can be easily and automatically obtained experimentally. The proposed purely experimental approach relies on (a) a standard linear modal analysis carried out at low vibration levels and (b) a phase-controlled tracking of the backbone curve of the considered forced resonance. From (b), the natural frequency and vibrational deflection shape are directly obtained as a function of the vibration level. Moreover, a damping measure can be extracted by power considerations or from the linear modal analysis. In accordance with the single nonlinear mode assumption, the near-resonant frequency response can then be synthesized using this data. The method is applied to a benchmark structure consisting of a cantilevered beam attached to a leaf spring undergoing large deflections. The results are compared with direct measurements of the frequency response. The proposed approach is fast, robust and provides a good estimate for the frequency response. It is also found that direct frequency response measurement is less robust due to bifurcations and using a sine sweep excitation with a conventional force controller leads to underestimation of maximum vibration response.

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.

Vibrational frequency analysis, FT-IR, DFT and M06-2X studies on tert-Butyl N-(thiophen-2yl)carbamate.

PubMed

Sert, Yusuf; Singer, L M; Findlater, M; Doğan, Hatice; Çırak, Ç

2014-07-15

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized tert-Butyl N-(thiophen-2yl)carbamate have been investigated. The experimental FT-IR (4000-400 cm(-1)) spectrum of the molecule in the solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with the 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The vibrational frequencies have been assigned using potential energy distribution (PED) analysis by using VEDA 4 software. The computational optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with related literature results. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and are depicted. Copyright © 2014 Elsevier B.V. All rights reserved.

FT-IR and Raman vibrational analysis, B3LYP and M06-2X simulations of 4-bromomethyl-6-tert-butyl-2H-chromen-2-one

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Puttaraju, K. B.; Keskinoğlu, Sema; Shivashankar, K.; Ucun, Fatih

2015-01-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bacteriostatic and anti-tumor molecule namely, 4-bromomethyl-6-tert-butyl-2H-chromen-2-one have been investigated. The experimental FT-IR (4000-400 cm-1) and Raman spectra (4000-100 cm-1) of the compound in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parametrized, empirical exchange correlation function) with 6-311++G(d, p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

Modeling and experimental study on near-field acoustic levitation by flexural mode.

PubMed

Liu, Pinkuan; Li, Jin; Ding, Han; Cao, Wenwu

2009-12-01

Near-field acoustic levitation (NFAL) has been used in noncontact handling and transportation of small objects to avoid contamination. We have performed a theoretical analysis based on nonuniform vibrating surface to quantify the levitation force produced by the air film and also conducted experimental tests to verify our model. Modal analysis was performed using ANSYS on the flexural plate radiator to obtain its natural frequency of desired mode, which is used to design the measurement system. Then, the levitation force was calculated as a function of levitation distance based on squeeze gas film theory using measured amplitude and phase distributions on the vibrator surface. Compared with previous fluid-structural analyses using a uniform piston motion, our model based on the nonuniform radiating surface of the vibrator is more realistic and fits better with experimentally measured levitation force.

The Shock and Vibration Bulletin. Part 1. Welcome, Keynote Address, Invited Papers, Pyrotechnic Shock, and Shock Testing and Analysis

DTIC Science & Technology

1983-05-01

DESIGN PROCEDURE M. S. IIAndal, University of Vermont, Burlington, VT Machinery Dynamics ANALYTICAL AND EXPERIMENTAL INVESTIGATION OF ROTATING BLADE... methodology to accurately predict rotor vibratory loads and has recently been initiated for detail design and bench test- coupled rotor/airframe vibrations... design methodology , a trating on the basic disciplines of aerodynamics and struc. coupled rotor/airframe vibration analysis has been developed. tural

Estimation of vibration frequency of loudspeaker diaphragm by parallel phase-shifting digital holography

NASA Astrophysics Data System (ADS)

Kakue, T.; Endo, Y.; Shimobaba, T.; Ito, T.

2014-11-01

We report frequency estimation of loudspeaker diaphragm vibrating at high speed by parallel phase-shifting digital holography which is a technique of single-shot phase-shifting interferometry. This technique records multiple phaseshifted holograms required for phase-shifting interferometry by using space-division multiplexing. We constructed a parallel phase-shifting digital holography system consisting of a high-speed polarization-imaging camera. This camera has a micro-polarizer array which selects four linear polarization axes for 2 × 2 pixels. We set a loudspeaker as an object, and recorded vibration of diaphragm of the loudspeaker by the constructed system. By the constructed system, we demonstrated observation of vibration displacement of loudspeaker diaphragm. In this paper, we aim to estimate vibration frequency of the loudspeaker diaphragm by applying the experimental results to frequency analysis. Holograms consisting of 128 × 128 pixels were recorded at a frame rate of 262,500 frames per second by the camera. A sinusoidal wave was input to the loudspeaker via a phone connector. We observed displacement of the loudspeaker diaphragm vibrating by the system. We also succeeded in estimating vibration frequency of the loudspeaker diaphragm by applying frequency analysis to the experimental results.

Simulation and characterization of silicon-based 0.5-MHz ultrasonic nozzles

NASA Astrophysics Data System (ADS)

Song, Y. L.; Tsai, S. C.; Chen, W. J.; Chou, Y. F.; Tseng, T. K.; Tsai, C. S.

2004-01-01

This paper compares the simulation results with the experimental results of impedance analysis and longitudinal vibration measurement of micro-fabricated 0.5 MHz silicon-based ultrasonic nozzles. Impedance analysis serves as a good diagnostic tool for evaluation of longitudinal vibration of the nozzles. Each nozzle is made of a piezoelectric drive section and a silicon-resonator consisting of multiple Fourier horns each with half wavelength design and twice amplitude magnification. The experimental results verified the simulation prediction of one pure longitudinal vibration mode at the resonant frequency in excellent agreement with the design value. Furthermore, at the resonant frequency, the measured longitudinal vibration amplitude gain at the nozzle tip increases as the number of Fourier horns (n) increases in good agreement with the theoretical value of 2n. Using this design, very high vibration amplitude at the nozzle tip can be achieved with no reduction in the tip cross sectional area. Therefore, the required electric drive power should be drastically reduced, decreasing the likelihood of transducer failure in ultrasonic atomization.

Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of 2,3,4,5,6-Pentafluoro-trans-cinnamic acid

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Doğan, Hatice; Navarrete, Angélica; Somanathan, Ratnasamy; Aguirre, Gerardo; Çırak, Çağrı

2014-07-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized 2,3,4,5,6-Pentafluoro-trans-cinnamic acid have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted.

A multiscale-based approach for composite materials with embedded PZT filaments for energy harvesting

NASA Astrophysics Data System (ADS)

El-Etriby, Ahmed E.; Abdel-Meguid, Mohamed E.; Hatem, Tarek M.; Bahei-El-Din, Yehia A.

2014-03-01

Ambient vibrations are major source of wasted energy, exploiting properly such vibration can be converted to valuable energy and harvested to power up devices, i.e. electronic devices. Accordingly, energy harvesting using smart structures with active piezoelectric ceramics has gained wide interest over the past few years as a method for converting such wasted energy. This paper provides numerical and experimental analysis of piezoelectric fiber based composites for energy harvesting applications proposing a multi-scale modeling approach coupled with experimental verification. The multi-scale approach suggested to predict the behavior of piezoelectric fiber-based composites use micromechanical model based on Transformation Field Analysis (TFA) to calculate the overall material properties of electrically active composite structure. Capitalizing on the calculated properties, single-phase analysis of a homogeneous structure is conducted using finite element method. The experimental work approach involves running dynamic tests on piezoelectric fiber-based composites to simulate mechanical vibrations experienced by a subway train floor tiles. Experimental results agree well with the numerical results both for static and dynamic tests.

Numerical simulation and experimental research of the flow force and forced vibration in the nozzle-flapper valve

NASA Astrophysics Data System (ADS)

Li, Lei; Yan, Hao; Zhang, Hengxuan; Li, Jing

2018-01-01

In the pilot stage of nozzle-flapper servo valve, the flow force on the flapper is the key reason that leads to forced vibration of the armature assembly, which may result in the fatigue of the flexure tube in torque motor. To master the principles and features of the flow force and the source of the forced vibration of the armature assembly, mathematical models of flow force and the forced vibration are deduced in this paper. For validating the model, a three-dimensional model is built and a finite element analysis of the flow force with different inlet pressure and deflections is presented and an innovative and experimental rig for measuring the steady and dynamic frequency of flow force is also designed. The characteristic of the main flow force, minor flow force and total flow force are analyzed contrastively, and the experimental results agree well with the CFD results and mathematical model analysis. To find the source of forced vibration of the armature assembly, a knocking method is proposed to measure the natural frequency of armature assembly. By comparing the spectrum of the pressure and vibration movement through experiments, a conclusion can be drawn that the inlet pressure fluctuation near the natural frequency of armature assembly and the asymmetric structure of pilot stage are the necessary and sufficient conditions to make the armature assembly yield forced vibration. In the end, some suggestions have been made to decrease the intensity of forced vibration of the pilot stage according to the findings.

Experimental validation of a numerical 3-D finite model applied to wind turbines design under vibration constraints: TREVISE platform

NASA Astrophysics Data System (ADS)

Sellami, Takwa; Jelassi, Sana; Darcherif, Abdel Moumen; Berriri, Hanen; Mimouni, Med Faouzi

2018-04-01

With the advancement of wind turbines towards complex structures, the requirement of trusty structural models has become more apparent. Hence, the vibration characteristics of the wind turbine components, like the blades and the tower, have to be extracted under vibration constraints. Although extracting the modal properties of blades is a simple task, calculating precise modal data for the whole wind turbine coupled to its tower/foundation is still a perplexing task. In this framework, this paper focuses on the investigation of the structural modeling approach of modern commercial micro-turbines. Thus, the structural model a complex designed wind turbine, which is Rutland 504, is established based on both experimental and numerical methods. A three-dimensional (3-D) numerical model of the structure was set up based on the finite volume method (FVM) using the academic finite element analysis software ANSYS. To validate the created model, experimental vibration tests were carried out using the vibration test system of TREVISE platform at ECAM-EPMI. The tests were based on the experimental modal analysis (EMA) technique, which is one of the most efficient techniques for identifying structures parameters. Indeed, the poles and residues of the frequency response functions (FRF), between input and output spectra, were calculated to extract the mode shapes and the natural frequencies of the structure. Based on the obtained modal parameters, the numerical designed model was up-dated.

Vibrational spectroscopy (FT-IR and Laser-Raman) investigation, and computational (M06-2X and B3LYP) analysis on the structure of 4-(3-fluorophenyl)-1-(propan-2-ylidene)-thiosemicarbazone.

PubMed

Sert, Yusuf; Miroslaw, Barbara; Çırak, Çağrı; Doğan, Hatice; Szulczyk, Daniel; Struga, Marta

2014-07-15

In this study, the experimental and theoretical vibrational spectral analysis of 4-(3-fluorophenyl)-1-(propan-2-ylidene)-thiosemicarbazone have been carried out. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) have been recorded for the solid state samples. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and angles) have been calculated for gas phase using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set. The diversity in molecular geometry of fluorophenyl substituted thiosemicarbazones has been discussed based on the X-ray crystal structure reports and theoretical calculation results from the literature. The assignments of the vibrational frequencies have been done on the basis of potential energy distribution (PED) analysis by using VEDA4 software. A good correlation was found between the computed and experimental geometric and vibrational data. In addition, the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbital energy levels and other related molecular energy values of the compound have been determined using the same level of theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Analytical and Experimental Vibration Analysis of a Faulty Gear System.

DTIC Science & Technology

1994-10-01

Wigner - Ville Distribution ( WVD ) was used to give a comprehensive comparison of the predicted and...experimental results. The WVD method applied to the experimental results were also compared to other fault detection techniques to verify the WVD’s ability to...of the damaged test gear and the predicted vibration from the model with simulated gear tooth pitting damage. Results also verified that the WVD method can successfully detect and locate gear tooth wear and pitting damage.

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.

Integrating Oil Debris and Vibration Measurements for Intelligent Machine Health Monitoring. Degree awarded by Toledo Univ., May 2002

NASA Technical Reports Server (NTRS)

Dempsey, Paula J.

2003-01-01

A diagnostic tool for detecting damage to gears was developed. Two different measurement technologies, oil debris analysis and vibration were integrated into a health monitoring system for detecting surface fatigue pitting damage on gears. This integrated system showed improved detection and decision-making capabilities as compared to using individual measurement technologies. This diagnostic tool was developed and evaluated experimentally by collecting vibration and oil debris data from fatigue tests performed in the NASA Glenn Spur Gear Fatigue Rig. An oil debris sensor and the two vibration algorithms were adapted as the diagnostic tools. An inductance type oil debris sensor was selected for the oil analysis measurement technology. Gear damage data for this type of sensor was limited to data collected in the NASA Glenn test rigs. For this reason, this analysis included development of a parameter for detecting gear pitting damage using this type of sensor. The vibration data was used to calculate two previously available gear vibration diagnostic algorithms. The two vibration algorithms were selected based on their maturity and published success in detecting damage to gears. Oil debris and vibration features were then developed using fuzzy logic analysis techniques, then input into a multi sensor data fusion process. Results show combining the vibration and oil debris measurement technologies improves the detection of pitting damage on spur gears. As a result of this research, this new diagnostic tool has significantly improved detection of gear damage in the NASA Glenn Spur Gear Fatigue Rigs. This research also resulted in several other findings that will improve the development of future health monitoring systems. Oil debris analysis was found to be more reliable than vibration analysis for detecting pitting fatigue failure of gears and is capable of indicating damage progression. Also, some vibration algorithms are as sensitive to operational effects as they are to damage. Another finding was that clear threshold limits must be established for diagnostic tools. Based on additional experimental data obtained from the NASA Glenn Spiral Bevel Gear Fatigue Rig, the methodology developed in this study can be successfully implemented on other geared systems.

Synthesis, characterization and vibrational spectra analysis of ethyl (2Z)-2-(2-amino-4-oxo-1,3-oxazol-5(4H)-ylidene)-3-oxo-3-phenylpropanoate.

PubMed

Kıbrız, Ibrahim Evren; Sert, Yusuf; Saçmacı, Mustafa; Sahin, Ertan; Yıldırım, Ismail; Ucun, Fatih

2013-10-01

In the present study, the experimental and theoretical vibrational spectra of ethyl (2Z)-2-(2-amino-4-oxo-1,3-oxazol-5(4H)-ylidene)-3-oxo-3-phenylpropanoate (AOX) were 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, bond angles and torsion angles) were calculated using ab initio Hartree Fock (HF), Density Functional Theory (B3LYP and B3PW91) methods with 6-311++G(d,p) basis set by Gaussian 03 program, for the first time. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values. 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 X-ray diffraction data, and they were seen to be in a good agreement with each other. The hydrogen bonding geometry of the molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found. Published by Elsevier B.V.

Synthesis, characterization and vibrational spectra analysis of ethyl (2Z)-2-(2-amino-4-oxo-1,3-oxazol-5(4H)-ylidene)-3-oxo-3-phenylpropanoate

NASA Astrophysics Data System (ADS)

Kıbrız, İbrahim Evren; Sert, Yusuf; Saçmacı, Mustafa; Şahin, Ertan; Yıldırım, İsmail; Ucun, Fatih

2013-10-01

In the present study, the experimental and theoretical vibrational spectra of ethyl (2Z)-2-(2-amino-4-oxo-1,3-oxazol-5(4H)-ylidene)-3-oxo-3-phenylpropanoate (AOX) were 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, bond angles and torsion angles) were calculated using ab initio Hartree Fock (HF), Density Functional Theory (B3LYP and B3PW91) methods with 6-311++G(d,p) basis set by Gaussian 03 program, for the first time. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values. 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 X-ray diffraction data, and they were seen to be in a good agreement with each other. The hydrogen bonding geometry of the molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found.

Spectroscopic and vibrational analysis of the methoxypsoralen system: A comparative experimental and theoretical study

NASA Astrophysics Data System (ADS)

Liu, Y.; Yuan, H.; Vo-Dinh, T.

2013-03-01

Raman spectra measurements and density functional theory (DFT) calculations were performed to investigate three psoralens: 5-amino-8-methoxypsoralen (5-A-8-MOP), 5-methoxypsoralen (5-MOP) and 8-methoxypsoralen (8-MOP) with the aim of differentiating these similar bioactive molecules. The Raman spectra were recorded in the region 300-3500 cm-1. All three psoralens were found to have similar Raman spectrum in the region 1500-1650 cm-1. 5-A-8-MOP can be easily differentiated from 5-MOP or 8-MOP based on the Raman spectrum. The Raman spectrum differences at 651 and 795 cm-1 can be used to identify 5-MOP from 8-MOP. The theoretically computed vibrational frequencies and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-311++G(d,p) basis set were found to yield results that are very comparable to experimental 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.

Analysis of molecular structure, spectroscopic properties (FT-IR, micro-Raman and UV-vis) and quantum chemical calculations of free and ligand 2-thiopheneglyoxylic acid in metal halides (Cd, Co, Cu, Ni and Zn).

PubMed

Gökce, Halil; Bahçeli, Semiha

2013-12-01

In this study, molecular geometries, experimental vibrational wavenumbers, electronic properties and quantum chemical calculations of 2-thiopheneglyoxylic acid molecule, (C6H4O3S), and its metal halides (Cd, Co, Cu, Ni and Zn) which are used as pharmacologic agents have been investigated experimentally by FT-IR, micro-Raman and UV-visible spectroscopies and elemental analysis. Meanwhile the vibrational calculations were verified by DFT/B3LYP method with 6-311++G(d,p) and LANL2DZ basis sets in the ground state, for free TPGA molecule and its metal halide complexes, respectively, for the first time. The calculated fundamental vibrational frequencies for the title compounds are in a good agreement with the experimental data. Copyright © 2013 Elsevier B.V. All rights reserved.

In vivo measurement of mechanical properties of human long bone by using sonic sound

NASA Astrophysics Data System (ADS)

Hossain, M. Jayed; Rahman, M. Moshiur; Alam, Morshed

2016-07-01

Vibration analysis has evaluated as non-invasive techniques for the in vivo assessment of bone mechanical properties. The relation between the resonant frequencies, long bone geometry and mechanical properties can be obtained by vibration analysis. In vivo measurements were performed on human ulna as a simple beam model with an experimental technique and associated apparatus. The resonant frequency of the ulna was obtained by Fast Fourier Transformation (FFT) analysis of the vibration response of piezoelectric accelerometer. Both elastic modulus and speed of the sound were inferred from the resonant frequency. Measurement error in the improved experimental setup was comparable with the previous work. The in vivo determination of bone elastic response has potential value in screening programs for metabolic bone disease, early detection of osteoporosis and evaluation of skeletal effects of various therapeutic modalities.

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.

Suspension system vibration analysis with regard to variable type ability to smooth road irregularities

NASA Astrophysics Data System (ADS)

Rykov, S. P.; Rykova, O. A.; Koval, V. S.; Makhno, D. E.; Fedotov, K. V.

2018-03-01

The paper aims to analyze vibrations of the dynamic system equivalent of the suspension system with regard to tyre ability to smooth road irregularities. The research is based on static dynamics for linear systems of automated control, methods of correlation, spectral and numerical analysis. Input of new data on the smoothing effect of the pneumatic tyre reflecting changes of a contact area between the wheel and road under vibrations of the suspension makes the system non-linear which requires using numerical analysis methods. Taking into account the variable smoothing ability of the tyre when calculating suspension vibrations, one can approximate calculation and experimental results and improve the constant smoothing ability of the tyre.

Topographic analysis of the skull vibration-induced nystagmus test with piezoelectric accelerometers and force sensors.

PubMed

Dumas, Georges; Lion, Alexis; Perrin, Philippe; Ouedraogo, Evariste; Schmerber, Sébastien

2016-03-23

Vibration-induced nystagmus is elicited by skull or posterior cervical muscle stimulations in patients with vestibular diseases. Skull vibrations delivered by the skull vibration-induced nystagmus test are known to stimulate the inner ear structures directly. This study aimed to measure the vibration transfer at different cranium locations and posterior cervical regions to contribute toward stimulus topographic optimization (experiment 1) and to determine the force applied on the skull with a hand-held vibrator to study the test reproducibility and provide recommendations for good clinical practices (experiment 2). In experiment 1, a 100 Hz hand-held vibrator was applied on the skull (vertex, mastoids) and posterior cervical muscles in 11 healthy participants. Vibration transfer was measured by piezoelectric sensors. In experiment 2, the vibrator was applied 30 times by two experimenters with dominant and nondominant hands on a mannequin equipped to measure the force. Experiment 1 showed that after unilateral mastoid vibratory stimulation, the signal transfer was higher when recorded on the contralateral mastoid than on the vertex or posterior cervical muscles (P<0.001). No difference was observed between the different vibratory locations when vibration transfer was measured on vertex and posterior cervical muscles. Experiment 2 showed that the force applied to the mannequin varied according to the experimenters and the handedness, higher forces being observed with the most experienced experimenter and with the dominant hand (10.3 ± 1.0 and 7.8 ± 2.9 N, respectively). The variation ranged from 9.8 to 29.4% within the same experimenter. Bone transcranial vibration transfer is more efficient from one mastoid to the other mastoid than other anatomical sites. The mastoid is therefore the optimal site for skull vibration-induced nystagmus test in patients with unilateral vestibular lesions and enables a stronger stimulation of the healthy side. In clinical practice, the vibrator should be placed on the mastoid and should be held by the clinician's dominant hand.

Heat Capacity of B. Mori Silk Fibroin Based on the Vibrational-Motion of Poly(amino acid)s.

NASA Astrophysics Data System (ADS)

Pyda, Marek; Hu, Xiao; Cebe, Peggy

2009-03-01

Bombyx mori silk fibroin heat capacities with and without water have been determined based on the vibrational motions of poly(amino acid)s and water, using the Advanced Thermal Analysis System (ATHAS) Data Bank. The heat capacities, Cp, of dry silk and silk-water were linked to their vibrational spectra based on the group and skeletal vibration contributions. For dry silk, the experimental and calculated Cp agree to better than ±3% between 200 K and 435 K. The heat capacity of the solid silk-water system, below the glass transition, was estimated from a sum of linear combinations of the molar fractions of the vibrational heat capacities of dry silk and glassy water. Calculations are compared to experimental data obtained from calorimetric methods, using hermetic and non-hermetic pans. The approach presented allows one to predict the low temperature vibrational heat capacity for dry silk and for the silk-water system down to zero kelvin, and, together with an extension to higher temperatures, above the glass transition. This can be used as a reference baseline for quantitative thermal analysis of this biomaterial..

Editorial: Special Issue on Experimental Vibration Analysis

NASA Astrophysics Data System (ADS)

Serra, Roger

2018-04-01

The vibratory analyses are particularly present today in the various fields of industry, from aeronautics to manufacturing, from machining and maintenance to civil engineering, to mention a few areas, which have made this special issue a true need. The International Journal of Mechanics & Industry compiles a Special Issue on Experimental Vibration Analysis. More than thirty manuscripts were received by the international scientific committee on the 6th congress AVE2016 and only eight papers have been selected after completing a careful and rigorous peer-review process for the Special Issue, which are briefly summarized below.

Parametric and experimental analysis using a power flow approach

NASA Technical Reports Server (NTRS)

Cuschieri, J. M.

1990-01-01

A structural power flow approach for the analysis of structure-borne transmission of vibrations is used to analyze the influence of structural parameters on transmitted power. The parametric analysis is also performed using the Statistical Energy Analysis approach and the results are compared with those obtained using the power flow approach. The advantages of structural power flow analysis are demonstrated by comparing the type of results that are obtained by the two analytical methods. Also, to demonstrate that the power flow results represent a direct physical parameter that can be measured on a typical structure, an experimental study of structural power flow is presented. This experimental study presents results for an L shaped beam for which an available solution was already obtained. Various methods to measure vibrational power flow are compared to study their advantages and disadvantages.

Genetic algorithm based active vibration control for a moving flexible smart beam driven by a pneumatic rod cylinder

NASA Astrophysics Data System (ADS)

Qiu, Zhi-cheng; Shi, Ming-li; Wang, Bin; Xie, Zhuo-wei

2012-05-01

A rod cylinder based pneumatic driving scheme is proposed to suppress the vibration of a flexible smart beam. Pulse code modulation (PCM) method is employed to control the motion of the cylinder's piston rod for simultaneous positioning and vibration suppression. Firstly, the system dynamics model is derived using Hamilton principle. Its standard state-space representation is obtained for characteristic analysis, controller design, and simulation. Secondly, a genetic algorithm (GA) is applied to optimize and tune the control gain parameters adaptively based on the specific performance index. Numerical simulations are performed on the pneumatic driving elastic beam system, using the established model and controller with tuned gains by GA optimization process. Finally, an experimental setup for the flexible beam driven by a pneumatic rod cylinder is constructed. Experiments for suppressing vibrations of the flexible beam are conducted. Theoretical analysis, numerical simulation and experimental results demonstrate that the proposed pneumatic drive scheme and the adopted control algorithms are feasible. The large amplitude vibration of the first bending mode can be suppressed effectively.

Quantum chemical calculation (electronic and topologic) and experimental (FT-IR, FT-Raman and UV) analysis of isonicotinic acid N-oxide

NASA Astrophysics Data System (ADS)

Karaca, Caglar; Atac, Ahmet; Karabacak, Mehmet

2015-04-01

In this work, the molecular conformation, vibrational and electronic analysis of isonicotinic acid N-oxide (iso-NANO) were presented in the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. The geometry optimization and energies associated possible two conformers (Rot-I and Rot-II) were computed. The vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. The obtained structures were analyzed with the Atoms in Molecules (AIMs) methodology. The computational results diagnose the most stable conformer of iso-NANO as the Rot-I form. Total density of state (TDOS) and partial density of state (PDOS) and also overlap population density of state (OPDOS) diagrams analysis for the most stable conformer (Rot-I) were calculated using the same method. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated. As a result, the optimized geometry and calculated spectroscopic data show a good agreement with the experimental results.

Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin

NASA Astrophysics Data System (ADS)

Sebastian, S.; Sylvestre, S.; Jayarajan, D.; Amalanathan, M.; Oudayakumar, K.; Gnanapoongothai, T.; Jayavarthanan, T.

2013-01-01

In this work, we report harmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of Umbelliferone also known as 7-hydroxycoumarin (7HC). The optimized geometric bond lengths and bond angles obtained by computation (monomer and dimmer) shows good agreement with experimental XRD data. Harmonic frequencies of 7HC were determined and analyzed by DFT utilizing 6-311+G(d,p) as basis set. 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). The change in electron density (ED) in the σ* and π* antibonding orbitals and stabilization energies E(2) have been calculated by Natural Bond Orbital (NBO) analysis to give clear evidence of stabilization originating in the hyperconjugation of hydrogen-bonded interaction. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra. Microbial activity of studied compounds was tested against Staphylococcus aureus, Streptococcus pyogenes, Bacillus subtilis, Escherichia coli, Psuedomonas aeruginosa, Klebsiella pneumoniae, Proteus mirabilis, Shigella flexneri, Salmonella typhi and Enterococcus faecalis.

Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of 2,3,4,5,6-Pentafluoro-trans-cinnamic acid.

PubMed

Sert, Yusuf; Doğan, Hatice; Navarrete, Angélica; Somanathan, Ratnasamy; Aguirre, Gerardo; Çırak, Çağrı

2014-07-15

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized 2,3,4,5,6-Pentafluoro-trans-cinnamic acid have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted. Copyright © 2014 Elsevier B.V. All rights reserved.

Characterization of 1,5-dimethoxynaphthalene by vibrational spectroscopy (FT-IR and FT-Raman) and density functional theory calculations.

PubMed

Kandasamy, M; Velraj, G; Kalaichelvan, S; Mariappan, G

2015-01-05

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and natural bond orbital (NBO) analysis of 1,5-dimethoxynaphthalene. The optimized molecular structure, atomic charges, vibrational frequencies and natural bond orbital analysis of 1,5-dimethoxynaphthalene have been studied by performing DFT/B3LYP/6-31G(d,p) level of theory. The FTIR, FT-Raman spectra were recorded in the region of 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of the most fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO analysis. Natural Population Analysis (NPA) was used for charge determination in the title molecule. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

DFT calculation and vibrational spectroscopic studies of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine

NASA Astrophysics Data System (ADS)

Premkumar, S.; Jawahar, A.; Mathavan, T.; Kumara Dhas, M.; Sathe, V. G.; Milton Franklin Benial, A.

2014-08-01

The molecular structure of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine (BABP) was optimized by the DFT/B3LYP method with 6-311G (d,p), 6-311++G (d,p) and cc-pVTZ basis sets using the Gaussian 09 program. The most stable optimized structure of the molecule was predicted by the DFT/B3LYP method with cc-pVTZ basis set. The vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals and thermodynamical parameters were calculated. These calculations were done at the ground state energy level of BABP without applying any constraint on the potential energy surface. The vibrational spectra were experimentally recorded using Fourier Transform-Infrared (FT-IR) and micro-Raman spectrometer. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The complete theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of Potential Energy Distribution (PED) calculation using the VEDA 4.0 program. The vibrational modes assignments were performed by using the animation option of GaussView 05 graphical interface for Gaussian program. The Mulliken atomic charge distribution was calculated for BABP molecule. The molecular reactivity and stability of BABP were also studied by frontier molecular orbitals (FMOs) analysis.

In vivo measurement of mechanical properties of human long bone by using sonic sound

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

Hossain, M. Jayed, E-mail: zed.hossain06@gmail.com; Rahman, M. Moshiur, E-mail: razib-121@yahoo.com; Alam, Morshed

Vibration analysis has evaluated as non-invasive techniques for the in vivo assessment of bone mechanical properties. The relation between the resonant frequencies, long bone geometry and mechanical properties can be obtained by vibration analysis. In vivo measurements were performed on human ulna as a simple beam model with an experimental technique and associated apparatus. The resonant frequency of the ulna was obtained by Fast Fourier Transformation (FFT) analysis of the vibration response of piezoelectric accelerometer. Both elastic modulus and speed of the sound were inferred from the resonant frequency. Measurement error in the improved experimental setup was comparable with themore » previous work. The in vivo determination of bone elastic response has potential value in screening programs for metabolic bone disease, early detection of osteoporosis and evaluation of skeletal effects of various therapeutic modalities.« less

Vibrational, spectroscopic, molecular docking and density functional theory studies on N-(5-aminopyridin-2-yl)acetamide

NASA Astrophysics Data System (ADS)

Asath, R. Mohamed; Rekha, T. N.; Premkumar, S.; Mathavan, T.; Benial, A. Milton Franklin

2016-12-01

Conformational analysis was carried out for N-(5-aminopyridin-2-yl)acetamide (APA) molecule. The most stable, optimized structure was predicted by the density functional theory calculations using the B3LYP functional with cc-pVQZ basis set. The optimized structural parameters and vibrational frequencies were calculated. The experimental and theoretical vibrational frequencies were assigned and compared. Ultraviolet-visible spectrum was simulated and validated experimentally. The molecular electrostatic potential surface was simulated. Frontier molecular orbitals and related molecular properties were computed, which reveals that the higher molecular reactivity and stability of the APA molecule and further density of states spectrum was simulated. The natural bond orbital analysis was also performed to confirm the bioactivity of the APA molecule. Antidiabetic activity was studied based on the molecular docking analysis and the APA molecule was identified that it can act as a good inhibitor against diabetic nephropathy.

Analysis of cracked RC beams under vibration

NASA Astrophysics Data System (ADS)

Capozucca, R.; Magagnini, E.

2017-05-01

Among the methods of monitoring of integrity, vibration analysis is more convenient as non-destructive testing (NDT) method. Many aspects regarding the vibration monitoring of the structural integrity of damaged RC elements have not been completely analysed in literature. The correlation between the development of the crack pattern on concrete surface under bending loadings, as well as the width and depth of cracks, and the variation of dynamic parameters on a structural element is an important aspects that has to be more investigated. This paper deals with cracked RC beams controlled by NDT based on natural vibration, which may be correlated to damage degree due to cracking of concrete under severe state of loading. An experimental investigation on the assessment of RC beams in different scale under loading has been done through dynamic tests in different constraint conditions of edges measuring frequency values and frequency variation. Envelope of Frequency Response Functions (FRFs) are shown and the changes of natural frequency values are related to the damage degree of RC beams subjected to static tests. Finally, a comparison between data obtained by finite element analysis and experimental results is shown.

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.

Lightweight Vehicle and Driver’s Whole-Body Models for Vibration Analysis

NASA Astrophysics Data System (ADS)

MdSah, Jamali; Taha, Zahari; Azwan Ismail, Khairul

2018-03-01

Vehicle vibration is a main factor for driving fatigue, discomfort and health problems. The ability to simulate the vibration characteristics in the vehicle and its effects on driver’s whole-body vibration will give significant advantages to designers especially on the vehicle development time and cost. However, it is difficult to achieve optimal condition of ride comfort and handling when using passive suspension system. This paper presents mathematical equations that can be used to describe the vibration characteristics of a lightweight electric vehicle that had been developed. The vehicle’s model was combined with the lumped-parameter model of driver to determine the whole-body vibration level when the vehicle is passing over a road hump using Matlab Simulink. The models were simulated at a constant speed and the results were compared with the experimental data. The simulated vibration level at the vehicle floor and seat were almost similar to the experimental vibration results. The suspension systems that are being used for the solar vehicle are able to reduce the vibration level due to the road hump. The models can be used to simulate and choose the optimal parameters for the suspensions.

The new 3-(tert-butyl)-1-(2-nitrophenyl)-1H-pyrazol-5-amine: Experimental and computational studies

NASA Astrophysics Data System (ADS)

Cuenú, Fernando; Muñoz-Patiño, Natalia; Torres, John Eduard; Abonia, Rodrigo; Toscano, Rubén A.; Cobo, J.

2017-11-01

The molecular and supramolecular structure of the title compound, 3-(tertbutyl)-1-(2-nitrophenyl)-1H-pyrazol-5-amine (2NPz) from the single crystal X-ray diffraction (SC-XRD) and spectroscopic data analysis is reported. The computational analysis of the structure, geometry optimization, vibrational frequencies, nuclear magnetic resonance and UV-Vis is also described and compared with experimental data. Satisfactory theoretical aspects were made for the molecule using density functional theory (DFT), with B3LYP and B3PW91 functionals, and Hartree-Fock (HF), with 6-311++G(d,p) basis set, using GAUSSIAN 09 program package without any constraint on the geometry. With VEDA 4 software, vibrational frequencies were assigned in terms of the potential energy distribution while, with the GaussSum software, the percentage contribution of the frontier orbitals at each transition of the electronic absorption spectrum was established. The obtained results indicated that optimized geometry could well reflect the molecular structural parameters from SC-XRD. Theoretical data obtained for the vibrational analysis and NMR spectra are consistent with experimental data.

Vibrational assignment of aluminum(III) Tris-acetylacetone

NASA Astrophysics Data System (ADS)

Tayyari, Sayyed Faramarz; Raissi, Haydar; Ahmadabadi, Zahra

2002-10-01

The geometry, frequency and intensity of the vibrational bands of aluminum(III) Tris-acetylacetone Al(AA) 3 and its 1, 3, 5- 13C derivative were obtained by the Hartree-Fock (HF) and Density Functional Theory (DFT) with the B3LYP, B1LYP, and G96LYP functionals and using the 6-31G* basis set. The calculated frequencies are compared with the solid IR and Raman spectra. All of the measured IR and Raman bands were interpreted in terms of the calculated vibrational modes. Most computed bands are predicted to be at higher wavenumbers than the experimental bands. The calculated bond lengths and bond angles are in good agreement with the experimental results. Analysis of the vibrational spectra indicates a strong coupling between the chelated ring modes. Four bands in the 500-390 cm -1 frequency range are assigned to the vibrations of metalligand bonds.

Instant Variations in Velocity and Attenuation of Seismic Waves in a Friable Medium Under a Vibrational Dynamic Loading

NASA Astrophysics Data System (ADS)

Geza, N.; Yushin, V.

2007-12-01

Instant variations of the velocities and attenuation of seismic waves in a friable medium subjected to dynamic loading have been studied by new experimental techniques using a powerful seismic vibrator. The half-space below the operating vibrator baseplate was scanned by high-frequency elastic waves, and the recorded fluctuations were exposed to a stroboscopic analysis. It was found that the variations of seismic velocities and attenuation are synchronous with the external vibrational load but have phase shift from it. Instant variations of the seismic waves parameters depend on the magnitude and absolute value of deformation, which generally result in decreasing of the elastic-wave velocities. New experimental techniques have a high sensitivity to the dynamic disturbance in the medium and allow one to detect a weak seismic boundaries. The relaxation process after dynamic vibrational loading were investigated and the results of research are presented.

Dynamic modeling and experiments on the coupled vibrations of building and elevator ropes

NASA Astrophysics Data System (ADS)

Yang, Dong-Ho; Kim, Ki-Young; Kwak, Moon K.; Lee, Seungjun

2017-03-01

This study is concerned with the theoretical modelling and experimental verification of the coupled vibrations of building and elevator ropes. The elevator ropes consist of a main rope which supports the cage and the compensation rope which is connected to the compensation sheave. The elevator rope is a flexible wire with a low damping, so it is prone to vibrations. In the case of a high-rise building, the rope length also increases significantly, so that the fundamental frequency of the elevator rope approaches the fundamental frequency of the building thus increasing the possibility of resonance. In this study, the dynamic model for the analysis of coupled vibrations of building and elevator ropes was derived by using Hamilton's principle, where the cage motion was also considered. An experimental testbed was built to validate the proposed dynamic model. It was found that the experimental results are in good agreement with the theoretical predictions thus validating the proposed dynamic model. The proposed model was then used to predict the vibrations of real building and elevator ropes.

Experimental and DFT studies on the vibrational spectra of 1H-indene-2-boronic acid

NASA Astrophysics Data System (ADS)

Alver, Özgur; Kaya, Mehmet Fatih

2014-11-01

Stable conformers and geometrical molecular structures of 1H-indene-2-boronic acid (I-2B(OH)2) were studied experimentally and theoretically using FT-IR and FT-Raman spectroscopic methods. FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1, and 3700-400 cm-1, respectively. The optimized geometric structures were searched by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-31++G(d,p) basis set. Vibrational wavenumbers of I-2B(OH)2 were calculated using B3LYP density functional methods including 6-31++G(d,p) basis set. Experimental and theoretical results show that density functional B3LYP method gives satisfactory results for predicting vibrational wavenumbers except OH stretching modes which is probably due to increasing unharmonicity in the high wave number region and possible intra and inter molecular interaction at OH edges. To support the assigned vibrational wavenumbers, the potential energy distribution (PED) values were also calculated using VEDA 4 (Vibrational Energy Distribution Analysis) program.

Free vibrations of a plate with varying number of supports

NASA Technical Reports Server (NTRS)

Drake, J.; Kang, C. K.; Dowell, E. H.

1973-01-01

This experimental investigation tested the accuracy of an analysis which predicts the natural frequencies of vibration of a plate constrained by an arbitrary number of point supports along the edges, and also determined the number of such supports which approximates an infinite number.

Spectroscopic and density functional theory studies of trans-3-(trans-4-imidazolyl)acrylic acid.

PubMed

Arjunan, V; Remya, P; Sathish, U; Rani, T; Mohan, S

2014-08-14

The structural parameters, thermodynamic properties and vibrational frequencies of the optimised geometry of trans-3-(trans-4-imidazolyl)acrylic acid have been determined from B3LYP methods with 6-311++G(**) and cc-pVTZ basis sets. The effects of substituents (acrylyl group) on the imidazole vibrational frequencies are analysed. The vibrational frequencies of the fundamental modes of trans-3-(trans-4-imidazolyl)acrylic acid have been precisely assigned and analysed and the theoretical results are compared with the experimental vibrations. (1)H and (13)C NMR isotropic chemical shifts are calculated and the assignments made are compared with the experimental values. The energies of important MO's of the compound are also determined from DFT method. The total electron density and electrostatic potential of the compound are determined by natural bond orbital analysis. Various reactivity and selectivity descriptors such as chemical hardness, chemical potential, softness, electrophilicity, nucleophilicity and the appropriate local quantities employing natural population analysis (NPA) are calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

Blind identification of full-field vibration modes of output-only structures from uniformly-sampled, possibly temporally-aliased (sub-Nyquist), video measurements

NASA Astrophysics Data System (ADS)

Yang, Yongchao; Dorn, Charles; Mancini, Tyler; Talken, Zachary; Nagarajaiah, Satish; Kenyon, Garrett; Farrar, Charles; Mascareñas, David

2017-03-01

Enhancing the spatial and temporal resolution of vibration measurements and modal analysis could significantly benefit dynamic modelling, analysis, and health monitoring of structures. For example, spatially high-density mode shapes are critical for accurate vibration-based damage localization. In experimental or operational modal analysis, higher (frequency) modes, which may be outside the frequency range of the measurement, contain local structural features that can improve damage localization as well as the construction and updating of the modal-based dynamic model of the structure. In general, the resolution of vibration measurements can be increased by enhanced hardware. Traditional vibration measurement sensors such as accelerometers have high-frequency sampling capacity; however, they are discrete point-wise sensors only providing sparse, low spatial sensing resolution measurements, while dense deployment to achieve high spatial resolution is expensive and results in the mass-loading effect and modification of structure's surface. Non-contact measurement methods such as scanning laser vibrometers provide high spatial and temporal resolution sensing capacity; however, they make measurements sequentially that requires considerable acquisition time. As an alternative non-contact method, digital video cameras are relatively low-cost, agile, and provide high spatial resolution, simultaneous, measurements. Combined with vision based algorithms (e.g., image correlation or template matching, optical flow, etc.), video camera based measurements have been successfully used for experimental and operational vibration measurement and subsequent modal analysis. However, the sampling frequency of most affordable digital cameras is limited to 30-60 Hz, while high-speed cameras for higher frequency vibration measurements are extremely costly. This work develops a computational algorithm capable of performing vibration measurement at a uniform sampling frequency lower than what is required by the Shannon-Nyquist sampling theorem for output-only modal analysis. In particular, the spatio-temporal uncoupling property of the modal expansion of structural vibration responses enables a direct modal decoupling of the temporally-aliased vibration measurements by existing output-only modal analysis methods, yielding (full-field) mode shapes estimation directly. Then the signal aliasing properties in modal analysis is exploited to estimate the modal frequencies and damping ratios. The proposed method is validated by laboratory experiments where output-only modal identification is conducted on temporally-aliased acceleration responses and particularly the temporally-aliased video measurements of bench-scale structures, including a three-story building structure and a cantilever beam.

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.

Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: electronic and vibrational properties.

PubMed

Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu

2013-04-01

The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP). Copyright © 2013 Elsevier B.V. All rights reserved.

Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: Electronic and vibrational properties

NASA Astrophysics Data System (ADS)

Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu

2013-04-01

The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP).

Vibrational spectroscopy investigation using M06-2X and B3LYP methods analysis on the structure of 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one.

PubMed

Sert, Yusuf; Mahendra, M; Chandra; Shivashankar, K; Puttaraju, K B; Doğan, H; Çırak, Çagrı; Ucun, Fatih

2014-07-15

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bioactive agent namely, 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one (TIP) have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and bond angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Vibrational spectroscopy investigation using M06-2X and B3LYP methods analysis on the structure of 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Mahendra, M.; Chandra; Shivashankar, K.; Puttaraju, K. B.; Doğan, H.; Çırak, Çagrı; Ucun, Fatih

2014-07-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bioactive agent namely, 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one (TIP) have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and bond angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

Experimental Analysis of Steady-State Maneuvering Effects on Transmission Vibration Patterns Recorded in an AH-1 Cobra Helicopter

NASA Technical Reports Server (NTRS)

Huff, Edward M.; Dzwonczyk, Mark; Norvig, Peter (Technical Monitor)

2000-01-01

Flight experiment was designed primarily to determine the extent to which steady-state maneuvers influence characteristic vibration patterns measured at the input pinion and output annulus gear locations of the main transmission. If results were to indicate that maneuvers systematically influence vibration patterns, more extensive studies would be planned to explore the response surface. It was also designed to collect baseline data for comparison with experimental data to be recorded at a later date from test stands at Glenn Research Center. Finally, because this was the first vibration flight study on the Cobra aircraft, considerable energy was invested in developing an in-flight recording apparatus, as well as exploring acceleration mounting methods, and generally learning about the overall vibratory characteristics of the aircraft itself.

Disk/Shaft Vibration Induced by Bearing Clearance Effects: Analysis and Experiment

NASA Technical Reports Server (NTRS)

Flowers, George T.; Wu, Fangsheng

1996-01-01

This study presents an investigation of the dynamics of a rotor system with bearing clearance. Of particular interest is the influence of such effects on coupled disk/shaft vibration. Experimental results for a rotor system with a flexible disk are presented and compared to predictions from a simulation model. Some insights and conclusions are obtained with regard to the conditions under which such vibration may be significant.

A summary of recent NASA/Army contributions to rotorcraft vibrations and structural dynamics technology

NASA Technical Reports Server (NTRS)

Kvaternik, Raymond G.; Bartlett, Felton D., Jr.; Cline, John H.

1988-01-01

The requirement for low vibrations has achieved the status of a critical design consideration in modern helicopters. There is now a recognized need to account for vibrations during both the analytical and experimental phases of design. Research activities in this area were both broad and varied and notable advances were made in recent years in the critical elements of the technology base needed to achieve the goal of a jet smooth ride. The purpose is to present an overview of accomplishments and current activities of govern and government-sponsored research in the area of rotorcraft vibrations and structural dynamics, focusing on NASA and Army contributions over the last decade or so. Specific topics addressed include: airframe finite-element modeling for static and dynamic analyses, analysis of coupled rotor-airframe vibrations, optimization of airframes subject to vibration constraints, active and passive control of vibrations in both the rotating and fixed systems, and integration of testing and analysis in such guises as modal analysis, system identification, structural modification, and vibratory loads measurement.

Gearbox Tooth Cut Fault Diagnostics Using Acoustic Emission and Vibration Sensors — A Comparative Study

PubMed Central

Qu, Yongzhi; He, David; Yoon, Jae; Van Hecke, Brandon; Bechhoefer, Eric; Zhu, Junda

2014-01-01

In recent years, acoustic emission (AE) sensors and AE-based techniques have been developed and tested for gearbox fault diagnosis. In general, AE-based techniques require much higher sampling rates than vibration analysis-based techniques for gearbox fault diagnosis. Therefore, it is questionable whether an AE-based technique would give a better or at least the same performance as the vibration analysis-based techniques using the same sampling rate. To answer the question, this paper presents a comparative study for gearbox tooth damage level diagnostics using AE and vibration measurements, the first known attempt to compare the gearbox fault diagnostic performance of AE- and vibration analysis-based approaches using the same sampling rate. Partial tooth cut faults are seeded in a gearbox test rig and experimentally tested in a laboratory. Results have shown that the AE-based approach has the potential to differentiate gear tooth damage levels in comparison with the vibration-based approach. While vibration signals are easily affected by mechanical resonance, the AE signals show more stable performance. PMID:24424467

Fundamental study of subharmonic vibration of order 1/2 in automatic transmissions for cars

NASA Astrophysics Data System (ADS)

Ryu, T.; Nakae, T.; Matsuzaki, K.; Nanba, A.; Takikawa, Y.; Ooi, Y.; Sueoka, A.

2016-09-01

A torque converter is an element that transfers torque from the engine to the gear train in the automatic transmission of an automobile. The damper spring of the lock-up clutch in the torque converter is used to effectively absorb the torsional vibration caused by engine combustion. A damper with low stiffness reduces fluctuations in rotational speed but is difficult to use because of space limitations. In order to address this problem, the damper is designed using a piecewise-linear spring with three stiffness stages. However, the damper causes a nonlinear vibration referred to as a subharmonic vibration of order 1/2. In the subharmonic vibration, the frequency is half that of the vibrations from the engine. In order to clarify the mechanism of the subharmonic vibration, in the present study, experiments are conducted using the fundamental experimental apparatus of a single-degree-of-freedom system with two stiffness stages. In the experiments, countermeasures to reduce the subharmonic vibration by varying the conditions of the experiments are also performed. The results of the experiments are evaluated through numerical analysis using the shooting method. The experimental and analytical results were found to be in close agreement.

Modeling and analysis of dynamic characteristics of carrier system of machining center in MSC.Adams

NASA Astrophysics Data System (ADS)

Grinek, A. V.; Rybina, A. V.; Boychuk, I. P.; Dantsevich, I. M.; Hurtasenko, A. V.

2018-03-01

The simulation model with the help of vibration analysis was developed in MSC.Adams/Vibration and experimental research of the dynamic characteristics of a five-axis machining center was carried out. The amplitude-frequency characteristics, resonant frequencies in various directions are investigated. Dynamic and static rigidity, damping intensity and the coefficient of dynamism of the center are determined.

Study on the non-contact FBG vibration sensor and its application

NASA Astrophysics Data System (ADS)

Li, Tianliang; Tan, Yuegang; Zhou, Zude; Cai, Li; Liu, Sai; He, Zhongting; Zheng, Kai

2015-06-01

A non-contact vibration sensor based on the fiber Bragg grating (FBG) sensor has been presented, and it is used to monitor the vibration of rotating shaft. In the paper, we describe the principle of the sensor and make some experimental analyses. The analysis results show that the sensitivity and linearity of the sensor are -1.5 pm/μm and 4.11% within a measuring range of 2 mm-2.6 mm, respectively. When it is used to monitor the vibration of the rotating shaft, the analysis signals of vibration of the rotating shaft and the critical speed of rotation obtained are the same as that obtained from the eddy current sensor. It verifies that the sensor can be used for the non-contact measurement of vibration of the rotating shaft system and for fault monitoring and diagnosis of rotating machinery.

Distributed bearing fault diagnosis based on vibration analysis

NASA Astrophysics Data System (ADS)

Dolenc, Boštjan; Boškoski, Pavle; Juričić, Đani

2016-01-01

Distributed bearing faults appear under various circumstances, for example due to electroerosion or the progression of localized faults. Bearings with distributed faults tend to generate more complex vibration patterns than those with localized faults. Despite the frequent occurrence of such faults, their diagnosis has attracted limited attention. This paper examines a method for the diagnosis of distributed bearing faults employing vibration analysis. The vibrational patterns generated are modeled by incorporating the geometrical imperfections of the bearing components. Comparing envelope spectra of vibration signals shows that one can distinguish between localized and distributed faults. Furthermore, a diagnostic procedure for the detection of distributed faults is proposed. This is evaluated on several bearings with naturally born distributed faults, which are compared with fault-free bearings and bearings with localized faults. It is shown experimentally that features extracted from vibrations in fault-free, localized and distributed fault conditions form clearly separable clusters, thus enabling diagnosis.

Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of a potential chemotherapeutic agent 6-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile.

PubMed

Sert, Yusuf; Al-Turkistani, Abdulghafoor A; Al-Deeb, Omar A; El-Emam, Ali A; Ucun, Fatih; Çırak, Çağrı

2014-01-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential chemotherapeutic agent namely, 6-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09 W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted. Copyright © 2013 Elsevier B.V. All rights reserved.

Lateral vibration behavior analysis and TLD vibration absorption design of the soft yoke single-point mooring system

NASA Astrophysics Data System (ADS)

Lyu, Bai-cheng; Wu, Wen-hua; Yao, Wei-an; Du, Yu

2017-06-01

Mooring system is the key equipment of FPSO safe operation. The soft yoke mooring system is regarded as one of the best shallow water mooring strategies and widely applied to the oil exploitation in the Bohai Bay in China and the Gulf of Mexico. Based on the analysis of numerous monitoring data obtained by the prototype monitoring system of one FPSO in the Bohai Bay, the on-site lateral vibration behaviors found on the site of the soft yoke subject to wave load were analyzed. ADAMS simulation and model experiment were utilized to analyze the soft yoke lateral vibration and it was determined that lateral vibration was resonance behaviors caused by wave excitation. On the basis of the soft yoke longitudinal restoring force being guaranteed, a TLD-based vibration damper system was constructed and the vibration reduction experiments with multi-tank space and multi-load conditions were developed. The experimental results demonstrated that the proposed TLD vibration reduction system can effectively reduce lateral vibration of soft yoke structures.

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.

Precise ro-vibrational analysis of molecular bands forbidden in absorption: The ν8 +ν10 band of the 12C2H4 molecule

NASA Astrophysics Data System (ADS)

Ulenikov, O. N.; Gromova, O. V.; Bekhtereva, E. S.; Kashirina, N. V.; Bauerecker, S.; Horneman, V.-M.

2015-07-01

The highly accurate (experimental accuracy in line positions ∼ (1 - 2) ×10-4 cm-1) ro-vibrational spectrum of the ν8 +ν10 band of the 12C2H4 molecule was recorded for the first time with high resolution Fourier transform spectrometry and analyzed in the region of 1650-1950 cm-1 using the Hamiltonian model which takes into account Coriolis resonance interactions between the studied ν8 +ν10 band, which is forbidden in absorption, and the bands ν4 +ν8 and ν7 +ν8 . About 1570 transitions belonging to the ν8 +ν10 band were assigned in the experimental spectra with the maximum values of quantum numbers Jmax. = 35 and Kamax . = 18 . On that basis, a set of 38 vibrational, rotational, centrifugal distortion, and resonance interaction parameters was obtained from the fit. They reproduce values of 598 initial "experimental" ro-vibrational energy levels (positions of about 1570 experimentally recorded and assigned transitions) with the rms error drms = 0.00045 cm-1 (drms = 0.00028 cm-1 when upper ro-vibrational energies obtained from blended and very weak transitions were deleted from the fit).

Application of comparative vibrational spectroscopic and mechanistic studies in analysis of fisetin structure

NASA Astrophysics Data System (ADS)

Dimitrić Marković, Jasmina M.; Marković, Zoran S.; Milenković, Dejan; Jeremić, Svetlana

2011-12-01

This paper addresses experimental and theoretical research in fisetin (2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one) structure by means of experimental IR and Raman spectroscopies and mechanistic calculations. Density Functional Theory calculations, with M05-2X functional and the 6-311+G (2df, p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure, vibrational bands' positions and their intensities. Potential energy distribution (PED) values and the description of the largest vibrational contributions to the normal modes are calculated. The most intense bands appear in the 1650-1500 cm -1 wavenumber region. This region involves a combination of the C dbnd O, C2 dbnd C3 and C-C stretching vibrational modes. Most of the bands in the 1500-1000 cm -1 range involve C-C stretching, O-C stretching and in-plane C-C-H, C-O-H, C-C-O and C-C-C bending vibrations of the rings. The region below 1000 cm -1 is characteristic to the combination of in plane C-C-C-H, H-C-C-H, C-C-C-C, C-C-O-C and out of plane O-C-C-C, C-C-O-C, C-C-C-C torsional modes. The Raman spectra of baicalein and quercetin were used for qualitative comparison with fisetin spectrum and verification of band assignments. The applied detailed vibrational spectral analysis and the assignments of the bands, proposed on the basis of fundamentals, reproduced the experimental results with high degree of accuracy.

Application of comparative vibrational spectroscopic and mechanistic studies in analysis of fisetin structure.

PubMed

Dimitrić Marković, Jasmina M; Marković, Zoran S; Milenković, Dejan; Jeremić, Svetlana

2011-12-01

This paper addresses experimental and theoretical research in fisetin (2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one) structure by means of experimental IR and Raman spectroscopies and mechanistic calculations. Density Functional Theory calculations, with M05-2X functional and the 6-311+G (2df, p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure, vibrational bands' positions and their intensities. Potential energy distribution (PED) values and the description of the largest vibrational contributions to the normal modes are calculated. The most intense bands appear in the 1650-1500 cm(-1) wavenumber region. This region involves a combination of the CO, C2C3 and C-C stretching vibrational modes. Most of the bands in the 1500-1000 cm(-1) range involve C-C stretching, O-C stretching and in-plane C-C-H, C-O-H, C-C-O and C-C-C bending vibrations of the rings. The region below 1000 cm(-1) is characteristic to the combination of in plane C-C-C-H, H-C-C-H, C-C-C-C, C-C-O-C and out of plane O-C-C-C, C-C-O-C, C-C-C-C torsional modes. The Raman spectra of baicalein and quercetin were used for qualitative comparison with fisetin spectrum and verification of band assignments. The applied detailed vibrational spectral analysis and the assignments of the bands, proposed on the basis of fundamentals, reproduced the experimental results with high degree of accuracy. Copyright © 2011 Elsevier B.V. All rights reserved.

Unjamming a granular hopper by vibration

NASA Astrophysics Data System (ADS)

Janda, A.; Maza, D.; Garcimartín, A.; Kolb, E.; Lanuza, J.; Clément, E.

2009-07-01

We present an experimental study of the outflow of a hopper continuously vibrated by a piezoelectric device. Outpouring of grains can be achieved for apertures much below the usual jamming limit observed for non-vibrated hoppers. Granular flow persists down to the physical limit of one grain diameter, a limit reached for a finite vibration amplitude. For the smaller orifices, we observe an intermittent regime characterized by alternated periods of flow and blockage. Vibrations do not significantly modify the flow rates both in the continuous and the intermittent regime. The analysis of the statistical features of the flowing regime shows that the flow time significantly increases with the vibration amplitude. However, at low vibration amplitude and small orifice sizes, the jamming time distribution displays an anomalous statistics.

Correlation of analytical and experimental hot structure vibration results

NASA Technical Reports Server (NTRS)

Kehoe, Michael W.; Deaton, Vivian C.

1993-01-01

High surface temperatures and temperature gradients can affect the vibratory characteristics and stability of aircraft structures. Aircraft designers are relying more on finite-element model analysis methods to ensure sufficient vehicle structural dynamic stability throughout the desired flight envelope. Analysis codes that predict these thermal effects must be correlated and verified with experimental data. Experimental modal data for aluminum, titanium, and fiberglass plates heated at uniform, nonuniform, and transient heating conditions are presented. The data show the effect of heat on each plate's modal characteristics, a comparison of predicted and measured plate vibration frequencies, the measured modal damping, and the effect of modeling material property changes and thermal stresses on the accuracy of the analytical results at nonuniform and transient heating conditions.

DFT calculation and vibrational spectroscopic studies of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine.

PubMed

Premkumar, S; Jawahar, A; Mathavan, T; Kumara Dhas, M; Sathe, V G; Milton Franklin Benial, A

2014-08-14

The molecular structure of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine (BABP) was optimized by the DFT/B3LYP method with 6-311G (d,p), 6-311++G (d,p) and cc-pVTZ basis sets using the Gaussian 09 program. The most stable optimized structure of the molecule was predicted by the DFT/B3LYP method with cc-pVTZ basis set. The vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals and thermodynamical parameters were calculated. These calculations were done at the ground state energy level of BABP without applying any constraint on the potential energy surface. The vibrational spectra were experimentally recorded using Fourier Transform-Infrared (FT-IR) and micro-Raman spectrometer. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The complete theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of Potential Energy Distribution (PED) calculation using the VEDA 4.0 program. The vibrational modes assignments were performed by using the animation option of GaussView 05 graphical interface for Gaussian program. The Mulliken atomic charge distribution was calculated for BABP molecule. The molecular reactivity and stability of BABP were also studied by frontier molecular orbitals (FMOs) analysis. Copyright © 2014 Elsevier B.V. All rights reserved.

Piezoelectric Vibration Damping Study for Rotating Composite Fan Blades

NASA Technical Reports Server (NTRS)

Min, James B.; Duffy, Kirsten P.; Choi, Benjamin B.; Provenza, Andrew J.; Kray, Nicholas

2012-01-01

Resonant vibrations of aircraft engine blades cause blade fatigue problems in engines, which can lead to thicker and aerodynamically lower performing blade designs, increasing engine weight, fuel burn, and maintenance costs. In order to mitigate undesirable blade vibration levels, active piezoelectric vibration control has been investigated, potentially enabling thinner blade designs for higher performing blades and minimizing blade fatigue problems. While the piezoelectric damping idea has been investigated by other researchers over the years, very little study has been done including rotational effects. The present study attempts to fill this void. The particular objectives of this study were: (a) to develop and analyze a multiphysics piezoelectric finite element composite blade model for harmonic forced vibration response analysis coupled with a tuned RLC circuit for rotating engine blade conditions, (b) to validate a numerical model with experimental test data, and (c) to achieve a cost-effective numerical modeling capability which enables simulation of rotating blades within the NASA Glenn Research Center (GRC) Dynamic Spin Rig Facility. A numerical and experimental study for rotating piezoelectric composite subscale fan blades was performed. It was also proved that the proposed numerical method is feasible and effective when applied to the rotating blade base excitation model. The experimental test and multiphysics finite element modeling technique described in this paper show that piezoelectric vibration damping can significantly reduce vibrations of aircraft engine composite fan blades.

Site Characterization in the Urban Area of Tijuana, B. C., Mexico by Means of: H/V Spectral Ratios, Spectral Analysis of Surface Waves, and Random Decrement Method

NASA Astrophysics Data System (ADS)

Tapia-Herrera, R.; Huerta-Lopez, C. I.; Martinez-Cruzado, J. A.

2009-05-01

Results of site characterization for an experimental site in the metropolitan area of Tijuana, B. C., Mexico are presented as part of the on-going research in which time series of earthquakes, ambient noise, and induced vibrations were processed with three different methods: H/V spectral ratios, Spectral Analysis of Surface Waves (SASW), and the Random Decrement Method, (RDM). Forward modeling using the wave propagation stiffness matrix method (Roësset and Kausel, 1981) was used to compute the theoretical SH/P, SV/P spectral ratios, and the experimental H/V spectral ratios were computed following the conventional concepts of Fourier analysis. The modeling/comparison between the theoretical and experimental H/V spectral ratios was carried out. For the SASW method the theoretical dispersion curves were also computed and compared with the experimental one, and finally the theoretical free vibration decay curve was compared with the experimental one obtained with the RDM. All three methods were tested with ambient noise, induced vibrations, and earthquake signals. Both experimental spectral ratios obtained with ambient noise as well as earthquake signals agree quite well with the theoretical spectral ratios, particularly at the fundamental vibration frequency of the recording site. Differences between the fundamental vibration frequencies are evident for sites located at alluvial fill (~0.6 Hz) and at sites located at conglomerate/sandstones fill (0.75 Hz). Shear wave velocities for the soft soil layers of the 4-layer discrete soil model ranges as low as 100 m/s and up to 280 m/s. The results with the SASW provided information that allows to identify low velocity layers, not seen before with the traditional seismic methods. The damping estimations obtained with the RDM are within the expected values, and the dominant frequency of the system also obtained with the RDM correlates within the range of plus-minus 20 % with the one obtained by means of the H/V spectral ratio.

Modeling and experimental parametric study of a tri-leg compliant orthoplanar spring based multi-mode piezoelectric energy harvester

NASA Astrophysics Data System (ADS)

Dhote, Sharvari; Yang, Zhengbao; Zu, Jean

2018-01-01

This paper presents the modeling and experimental parametric study of a nonlinear multi-frequency broad bandwidth piezoelectric vibration-based energy harvester. The proposed harvester consists of a tri-leg compliant orthoplanar spring (COPS) and multiple masses with piezoelectric plates attached at three different locations. The vibration modes, resonant frequencies, and strain distributions are studied using the finite element analysis. The prototype is manufactured and experimentally investigated to study the effect of single as well as multiple light-weight masses on the bandwidth. The dynamic behavior of the harvester with a mass at the center is modeled numerically and characterized experimentally. The simulation and experimental results are in good agreement. A wide bandwidth with three close nonlinear vibration modes is observed during the experiments when four masses are added to the proposed harvester. The current generator with four masses shows a significant performance improvement with multiple nonlinear peaks under both forward and reverse frequency sweeps.

A theoretical analysis of the free vibrations of ring- and/or stringer-stiffened elliptical cylinders with arbitrary end conditions. Volume 1: Analytical derivation and applications

NASA Technical Reports Server (NTRS)

Boyd, D. E.; Rao, C. K. P.

1973-01-01

The derivation and application of a Rayleigh-Ritz modal vibration analysis are presented for ring and/or stringer stiffened noncircular cylindrical shells with arbitrary end conditions. Comparisons with previous results from experimental and analytical studies showed this method of analysis to be accurate for a variety of end conditions. Results indicate a greater effect of rings on natural frequencies than of stringers.

The Shock and Vibration Digest. Volume 15, Number 7

DTIC Science & Technology

1983-07-01

systems noise -- for tant analytical tool, the statistical energy analysis example, from a specific metal, chain driven, con- method, has been the subject...34Experimental Determination of Vibration Parameters Re- ~~~quired in the Statistical Energy Analysis Meth- .,i. 31. Dubowsky, S. and Morris, T.L., "An...34Coupling Loss Factors for 55. Upton, R., "Sound Intensity -. A Powerful New Statistical Energy Analysis of Sound Trans- Measurement Tool," S/V, Sound

The vibrational spectroscopic studies and molecular property analysis of L-Phenylalanine using quantum chemical method

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Devi, Th. Gomti

2017-05-01

In the present work, L-phenylalanine is studied using the experimental and theoretical methods. The spectral characterization of the molecule has been done using Raman, FTIR, Hartee-Fock(HF), density functional theory (DFT) and vibrational energy distribution analysis (VEDA) calculation. The optimization of the molecule has been studied using basis set HF/6-31G(d,p) and B3LYP/6-31G(d,p) for Hartree Fock and density functional theory calculation. The complete vibrational assignment of the molecule in monomer and dimer states have been attempted. The potential energy distribution and normal mode analysis are also carried out to determine the contributions of bond oscillators in each normal mode. The molecular geometry, HOMO-LUMO energy gap, molecular hardness (η), ionization energy (IE), electron affinity (EA), total energy and dipole moment were determined from the calculated data. The observed experimental and the scaled theoretical results are compared and found to be in good agreement. The vibrational assignment of molecule in different dimer states has also been done using SERS data and better correlated Raman peaks are observed as compare to normal Raman technique.

An experimental study for determining human discomfort response to roll vibration

NASA Technical Reports Server (NTRS)

Leatherwood, J. D.; Dempsey, T. K.; Clevenson, S. A.

1976-01-01

An experimental study using a passenger ride quality apparatus (PRQA) was conducted to determine the subjective reactions of passengers to roll vibrations. The data obtained illustrate the effect upon human comfort of several roll-vibration parameters: namely, roll acceleration level, roll frequency, and seat location (i.e., distance from axis of rotation). Results of an analysis of variance indicated that seat location had no effect on discomfort ratings of roll vibrations. The effect of roll acceleration level was significant, and discomfort ratings increased markedly with increasing roll acceleration level at all roll frequencies investigated. Of particular interest, is the fact that the relationship between discomfort ratings and roll acceleration level was linear in nature. The effect of roll frequency also was significant as was the interaction between roll acceleration level and roll frequency.

Integrating Oil Debris and Vibration Gear Damage Detection Technologies Using Fuzzy Logic

NASA Technical Reports Server (NTRS)

Dempsey, Paula J.; Afjeh, Abdollah A.

2002-01-01

A diagnostic tool for detecting damage to spur gears was developed. Two different measurement technologies, wear debris analysis and vibration, were integrated into a health monitoring system for detecting surface fatigue pitting damage on gears. This integrated system showed improved detection and decision-making capabilities as compared to using individual measurement technologies. This diagnostic tool was developed and evaluated experimentally by collecting vibration and oil debris data from fatigue tests performed in the NASA Glenn Spur Gear Fatigue Test Rig. Experimental data were collected during experiments performed in this test rig with and without pitting. Results show combining the two measurement technologies improves the detection of pitting damage on spur gears.

Characterization of Train-Induced Vibration and its Effect on Fecal Corticosterone Metabolites in Mice

PubMed Central

Atanasov, Nicholas A; Sargent, Jennifer L; Parmigiani, John P; Palme, Rupert; Diggs, Helen E

2015-01-01

Excessive environmental vibrations can have deleterious effects on animal health and experimental results, but they remain poorly understood in the animal laboratory setting. The aims of this study were to characterize train-associated vibration in a rodent vivarium and to assess the effects of this vibration on the reproductive success and fecal corticosterone metabolite levels of mice. An instrumented cage, featuring a high-sensitivity microphone and accelerometer, was used to characterize the vibrations and sound in a vivarium that is near an active railroad. The vibrations caused by the passing trains are 3 times larger in amplitude than are the ambient facility vibrations, whereas most of the associated sound was below the audible range for mice. Mice housed in the room closest to the railroad tracks had pregnancy rates that were 50% to 60% lower than those of mice of the same strains but bred in other parts of the facility. To verify the effect of the train vibrations, we used a custom-built electromagnetic shaker to simulate the train-induced vibrations in a controlled environment. Fecal pellets were collected from male and female mice that were exposed to the simulated vibrations and from unexposed control animals. Analysis of the fecal samples revealed that vibrations similar to those produced by a passing train can increase the levels of fecal corticosterone metabolites in female mice. These increases warrant attention to the effects of vibration on mice and, consequently, on reproduction and experimental outcomes. PMID:26632783

Characterization of Train-Induced Vibration and its Effect on Fecal Corticosterone Metabolites in Mice.

PubMed

Atanasov, Nicholas A; Sargent, Jennifer L; Parmigiani, John P; Palme, Rupert; Diggs, Helen E

2015-11-01

Excessive environmental vibrations can have deleterious effects on animal health and experimental results, but they remain poorly understood in the animal laboratory setting. The aims of this study were to characterize train-associated vibration in a rodent vivarium and to assess the effects of this vibration on the reproductive success and fecal corticosterone metabolite levels of mice. An instrumented cage, featuring a high-sensitivity microphone and accelerometer, was used to characterize the vibrations and sound in a vivarium that is near an active railroad. The vibrations caused by the passing trains are 3 times larger in amplitude than are the ambient facility vibrations, whereas most of the associated sound was below the audible range for mice. Mice housed in the room closest to the railroad tracks had pregnancy rates that were 50% to 60% lower than those of mice of the same strains but bred in other parts of the facility. To verify the effect of the train vibrations, we used a custom-built electromagnetic shaker to simulate the train-induced vibrations in a controlled environment. Fecal pellets were collected from male and female mice that were exposed to the simulated vibrations and from unexposed control animals. Analysis of the fecal samples revealed that vibrations similar to those produced by a passing train can increase the levels of fecal corticosterone metabolites in female mice. These increases warrant attention to the effects of vibration on mice and, consequently, on reproduction and experimental outcomes.

Analytical and experimental vibration studies of a 1/8-scale shuttle orbiter

NASA Technical Reports Server (NTRS)

Pinson, L. D.

1975-01-01

Natural frequencies and mode shapes for four symmetric vibration modes and four antisymmetric modes are compared with predictions based on NASTRAN finite-element analyses. Initial predictions gave poor agreement with test data; an extensive investigation revealed that the major factors influencing agreement were out-of-plane imperfections in fuselage panels and a soft fin-fuselage connection. Computations with a more refined analysis indicated satisfactory frequency predictions for all modes studied, within 11 percent of experimental values.

Thermoelastic vibration test techniques

NASA Technical Reports Server (NTRS)

Kehoe, Michael W.; Snyder, H. Todd

1991-01-01

The structural integrity of proposed high speed aircraft can be seriously affected by the extremely high surface temperatures and large temperature gradients throughout the vehicle's structure. Variations in the structure's elastic characteristics as a result of thermal effects can be observed by changes in vibration frequency, damping, and mode shape. Analysis codes that predict these changes must be correlated and verified with experimental data. The experimental modal test techniques and procedures used to conduct uniform, nonuniform, and transient thermoelastic vibration tests are presented. Experimental setup and elevated temperature instrumentation considerations are also discussed. Modal data for a 12 by 50 inch aluminum plate heated to a temperature of 475 F are presented. These data show the effect of heat on the plate's modal characteristics. The results indicated that frequency decreased, damping increased, and mode shape remained unchanged as the temperature of the plate was increased.

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.

FT-IR, Laser-Raman spectra and computational analysis of 5-Methyl-3-phenylisoxazole-4-carboxylic acid.

PubMed

Sert, Yusuf; Mahendra, M; Keskinoğlu, S; Chandra; Srikantamurthy, N; Umesha, K B; Çırak, Ç

2015-03-15

In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor, antiviral, hypoglycemic, antifungal and anti-HIV agent namely, 5-Methyl-3-phenylisoxazole-4-carboxylic acid has been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parametrized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated by using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

FT-IR, Laser-Raman spectra and computational analysis of 5-Methyl-3-phenylisoxazole-4-carboxylic acid

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Mahendra, M.; Keskinoğlu, S.; Chandra; Srikantamurthy, N.; Umesha, K. B.; Çırak, Ç.

2015-03-01

In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor, antiviral, hypoglycemic, antifungal and anti-HIV agent namely, 5-Methyl-3-phenylisoxazole-4-carboxylic acid has been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parametrized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated by using the same theoretical calculations.

Static strain and vibration characteristics of a metal semimonocoque helicopter tail cone of moderate size

NASA Technical Reports Server (NTRS)

Bielawa, Richard L.; Hefner, Rachel E.; Castagna, Andre

1991-01-01

The results are presented of an analytic and experimental research program involving a Sikorsky S-55 helicopter tail cone directed ultimately to the improved structural analysis of airframe substructures typical of moderate sized helicopters of metal semimonocoque construction. Experimental static strain and dynamic shake-testing measurements are presented. Correlation studies of each of these tests with a PC-based finite element analysis (COSMOS/M) are described. The tests included static loadings at the end of the tail cone supported in the cantilever configuration as well as vibrational shake-testing in both the cantilever and free-free configurations.

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.

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.

A computational perspective of vibrational and electronic analysis of potential photosensitizer 2-chlorothioxanthone

NASA Astrophysics Data System (ADS)

Ali, Narmeen; Mansha, Asim; Asim, Sadia; Zahoor, Ameer Fawad; Ghafoor, Sidra; Akbar, Muhammad Usman

2018-03-01

This paper deals with combined theoretical and experimental study of geometric, electronic and vibrational properties of 2-chlorothioxanthone (CTX) molecule which is potential photosensitizer. The FT-IR spectrum of CTX in solid phase was recorded in 4000-400 cm-1 region. The UV-Vis. absorption spectrum was also recorded in the laboratory as well as computed at DFT/B3LYP level in five different phases viz. gas, water, DMSO, acetone and ethanol. The quantum mechanics based theoretical IR and Raman spectra were also calculated for the title compound employing HF and DFT functional with 3-21G+, 6-31G+ and 6-311G+, 6-311G++ basis sets, respectively, and assignment of each vibrational frequency has been done on the basis of potential energy distribution (PED). A comparison has been made between theoretical and experimental vibrational spectra as well as for the UV-Vis. absorption spectra. The computed infra red & Raman spectra by DFT compared with experimental spectra along with reliable vibrational assignment based on PED. The calculated electronic properties, results of natural bonding orbital (NBO) analysis, charge distribution, dipole moment and energies have been reported in the paper. Bimolecular quenching of triplet state of CTX in the presence of triethylamine, 2-propanol triethylamine and diazobicyclooctane (DABCO) reflect the interactions between them. The bimolecular quenching rate constant is fastest for interaction of 3CTX in the presence of DABCO reflecting their stronger interactions.

Blind identification of full-field vibration modes of output-only structures from uniformly-sampled, possibly temporally-aliased (sub-Nyquist), video measurements

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

Yang, Yongchao; Dorn, Charles; Mancini, Tyler

Enhancing the spatial and temporal resolution of vibration measurements and modal analysis could significantly benefit dynamic modelling, analysis, and health monitoring of structures. For example, spatially high-density mode shapes are critical for accurate vibration-based damage localization. In experimental or operational modal analysis, higher (frequency) modes, which may be outside the frequency range of the measurement, contain local structural features that can improve damage localization as well as the construction and updating of the modal-based dynamic model of the structure. In general, the resolution of vibration measurements can be increased by enhanced hardware. Traditional vibration measurement sensors such as accelerometers havemore » high-frequency sampling capacity; however, they are discrete point-wise sensors only providing sparse, low spatial sensing resolution measurements, while dense deployment to achieve high spatial resolution is expensive and results in the mass-loading effect and modification of structure's surface. Non-contact measurement methods such as scanning laser vibrometers provide high spatial and temporal resolution sensing capacity; however, they make measurements sequentially that requires considerable acquisition time. As an alternative non-contact method, digital video cameras are relatively low-cost, agile, and provide high spatial resolution, simultaneous, measurements. Combined with vision based algorithms (e.g., image correlation or template matching, optical flow, etc.), video camera based measurements have been successfully used for experimental and operational vibration measurement and subsequent modal analysis. However, the sampling frequency of most affordable digital cameras is limited to 30–60 Hz, while high-speed cameras for higher frequency vibration measurements are extremely costly. This work develops a computational algorithm capable of performing vibration measurement at a uniform sampling frequency lower than what is required by the Shannon-Nyquist sampling theorem for output-only modal analysis. In particular, the spatio-temporal uncoupling property of the modal expansion of structural vibration responses enables a direct modal decoupling of the temporally-aliased vibration measurements by existing output-only modal analysis methods, yielding (full-field) mode shapes estimation directly. Then the signal aliasing properties in modal analysis is exploited to estimate the modal frequencies and damping ratios. Furthermore, the proposed method is validated by laboratory experiments where output-only modal identification is conducted on temporally-aliased acceleration responses and particularly the temporally-aliased video measurements of bench-scale structures, including a three-story building structure and a cantilever beam.« less

Blind identification of full-field vibration modes of output-only structures from uniformly-sampled, possibly temporally-aliased (sub-Nyquist), video measurements

DOE PAGES

Yang, Yongchao; Dorn, Charles; Mancini, Tyler; ...

2016-12-05

Enhancing the spatial and temporal resolution of vibration measurements and modal analysis could significantly benefit dynamic modelling, analysis, and health monitoring of structures. For example, spatially high-density mode shapes are critical for accurate vibration-based damage localization. In experimental or operational modal analysis, higher (frequency) modes, which may be outside the frequency range of the measurement, contain local structural features that can improve damage localization as well as the construction and updating of the modal-based dynamic model of the structure. In general, the resolution of vibration measurements can be increased by enhanced hardware. Traditional vibration measurement sensors such as accelerometers havemore » high-frequency sampling capacity; however, they are discrete point-wise sensors only providing sparse, low spatial sensing resolution measurements, while dense deployment to achieve high spatial resolution is expensive and results in the mass-loading effect and modification of structure's surface. Non-contact measurement methods such as scanning laser vibrometers provide high spatial and temporal resolution sensing capacity; however, they make measurements sequentially that requires considerable acquisition time. As an alternative non-contact method, digital video cameras are relatively low-cost, agile, and provide high spatial resolution, simultaneous, measurements. Combined with vision based algorithms (e.g., image correlation or template matching, optical flow, etc.), video camera based measurements have been successfully used for experimental and operational vibration measurement and subsequent modal analysis. However, the sampling frequency of most affordable digital cameras is limited to 30–60 Hz, while high-speed cameras for higher frequency vibration measurements are extremely costly. This work develops a computational algorithm capable of performing vibration measurement at a uniform sampling frequency lower than what is required by the Shannon-Nyquist sampling theorem for output-only modal analysis. In particular, the spatio-temporal uncoupling property of the modal expansion of structural vibration responses enables a direct modal decoupling of the temporally-aliased vibration measurements by existing output-only modal analysis methods, yielding (full-field) mode shapes estimation directly. Then the signal aliasing properties in modal analysis is exploited to estimate the modal frequencies and damping ratios. Furthermore, the proposed method is validated by laboratory experiments where output-only modal identification is conducted on temporally-aliased acceleration responses and particularly the temporally-aliased video measurements of bench-scale structures, including a three-story building structure and a cantilever beam.« less

Finite Element Analysis and Experimental Study on Elbow Vibration Transmission Characteristics

NASA Astrophysics Data System (ADS)

Qing-shan, Dai; Zhen-hai, Zhang; Shi-jian, Zhu

2017-11-01

Pipeline system vibration is one of the significant factors leading to the vibration and noise of vessel. Elbow is widely used in the pipeline system. However, the researches about vibration of elbow are little, and there is no systematic study. In this research, we firstly analysed the relationship between elbow vibration transmission characteristics and bending radius by ABAQUS finite element simulation. Then, we conducted the further vibration test to observe the vibration transmission characteristics of different elbows which have the same diameter and different bending radius under different flow velocity. The results of simulation calculation and experiment both showed that the vibration acceleration levels of the pipeline system decreased with the increase of bending radius of the elbow, which was beneficial to reduce the transmission of vibration in the pipeline system. The results could be used as reference for further studies and designs for the low noise installation of pipeline system.

Vibrational spectroscopy of resveratrol

NASA Astrophysics Data System (ADS)

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

2007-11-01

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

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.

Unified treatment and measurement of the spectral resolution and temporal effects in frequency-resolved sum-frequency generation vibrational spectroscopy (SFG-VS).

PubMed

Velarde, Luis; Wang, Hong-Fei

2013-12-14

The lack of understanding of the temporal effects and the restricted ability to control experimental conditions in order to obtain intrinsic spectral lineshapes in surface sum-frequency generation vibrational spectroscopy (SFG-VS) have limited its applications in surface and interfacial studies. The emergence of high-resolution broadband sum-frequency generation vibrational spectroscopy (HR-BB-SFG-VS) with sub-wavenumber resolution [Velarde et al., J. Chem. Phys., 2011, 135, 241102] offers new opportunities for obtaining and understanding the spectral lineshapes and temporal effects in SFG-VS. Particularly, the high accuracy of the HR-BB-SFG-VS experimental lineshape provides detailed information on the complex coherent vibrational dynamics through direct spectral measurements. Here we present a unified formalism for the theoretical and experimental routes for obtaining an accurate lineshape of the SFG response. Then, we present a detailed analysis of a cholesterol monolayer at the air/water interface with higher and lower resolution SFG spectra along with their temporal response. With higher spectral resolution and accurate vibrational spectral lineshapes, it is shown that the parameters of the experimental SFG spectra can be used both to understand and to quantitatively reproduce the temporal effects in lower resolution SFG measurements. This perspective provides not only a unified picture but also a novel experimental approach to measuring and understanding the frequency-domain and time-domain SFG response of a complex molecular interface.

Analytical and experimental vibration analysis of a faulty gear system

NASA Astrophysics Data System (ADS)

Choy, F. K.; Braun, M. J.; Polyshchuk, V.; Zakrajsek, J. J.; Townsend, D. P.; Handschuh, R. F.

1994-10-01

A comprehensive analytical procedure was developed for predicting faults in gear transmission systems under normal operating conditions. A gear tooth fault model is developed to simulate the effects of pitting and wear on the vibration signal under normal operating conditions. The model uses changes in the gear mesh stiffness to simulate the effects of gear tooth faults. The overall dynamics of the gear transmission system is evaluated by coupling the dynamics of each individual gear-rotor system through gear mesh forces generated between each gear-rotor system and the bearing forces generated between the rotor and the gearbox structures. The predicted results were compared with experimental results obtained from a spiral bevel gear fatigue test rig at NASA Lewis Research Center. The Wigner-Ville Distribution (WVD) was used to give a comprehensive comparison of the predicted and experimental results. The WVD method applied to the experimental results were also compared to other fault detection techniques to verify the WVD's ability to detect the pitting damage, and to determine its relative performance. Overall results show good correlation between the experimental vibration data of the damaged test gear and the predicted vibration from the model with simulated gear tooth pitting damage. Results also verified that the WVD method can successfully detect and locate gear tooth wear and pitting damage.

Analytical and experimental vibration analysis of a faulty gear system

NASA Astrophysics Data System (ADS)

Choy, F. K.; Braun, M. J.; Polyshchuk, V.; Zakrajsek, J. J.; Townsend, D. P.; Handschuh, R. F.

1994-10-01

A comprehensive analytical procedure was developed for predicting faults in gear transmission systems under normal operating conditions. A gear tooth fault model is developed to simulate the effects of pitting and wear on the vibration signal under normal operating conditions. The model uses changes in the gear mesh stiffness to simulate the effects of gear tooth faults. The overall dynamics of the gear transmission system is evaluated by coupling the dynamics of each individual gear-rotor system through gear mesh forces generated between each gear-rotor system and the bearing forces generated between the rotor and the gearbox structure. The predicted results were compared with experimental results obtained from a spiral bevel gear fatigue test rig at NASA Lewis Research Center. The Wigner-Ville distribution (WVD) was used to give a comprehensive comparison of the predicted and experimental results. The WVD method applied to the experimental results were also compared to other fault detection techniques to verify the WVD's ability to detect the pitting damage, and to determine its relative performance. Overall results show good correlation between the experimental vibration data of the damaged test gear and the predicted vibration from the model with simulated gear tooth pitting damage. Results also verified that the WVD method can successfully detect and locate gear tooth wear and pitting damage.

Analytical and Experimental Vibration Analysis of a Faulty Gear System

NASA Technical Reports Server (NTRS)

Choy, F. K.; Braun, M. J.; Polyshchuk, V.; Zakrajsek, J. J.; Townsend, D. P.; Handschuh, R. F.

1994-01-01

A comprehensive analytical procedure was developed for predicting faults in gear transmission systems under normal operating conditions. A gear tooth fault model is developed to simulate the effects of pitting and wear on the vibration signal under normal operating conditions. The model uses changes in the gear mesh stiffness to simulate the effects of gear tooth faults. The overall dynamics of the gear transmission system is evaluated by coupling the dynamics of each individual gear-rotor system through gear mesh forces generated between each gear-rotor system and the bearing forces generated between the rotor and the gearbox structure. The predicted results were compared with experimental results obtained from a spiral bevel gear fatigue test rig at NASA Lewis Research Center. The Wigner-Ville distribution (WVD) was used to give a comprehensive comparison of the predicted and experimental results. The WVD method applied to the experimental results were also compared to other fault detection techniques to verify the WVD's ability to detect the pitting damage, and to determine its relative performance. Overall results show good correlation between the experimental vibration data of the damaged test gear and the predicted vibration from the model with simulated gear tooth pitting damage. Results also verified that the WVD method can successfully detect and locate gear tooth wear and pitting damage.

Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations

NASA Astrophysics Data System (ADS)

Priya, Y. Sushma; Rao, K. Ramachandra; Chalapathi, P. V.; Satyavani, M.; Veeraiah, A.

2017-09-01

The vibrational and electronic properties of 2-coumaranone have been reported in the ground state using experimental techniques (FT-IR, FT-Raman, UV spectra and fluorescence microscopic imaging) and density functional theory (DFT) employing B3LYP correlation with the 6-31G(d, p) basis set. The theoretically reported optimized parameters, vibrational frequencies etc., were compared with the experimental values, which yielded good concurrence between the experimental and calculated values. The assignments of the vibrational spectra were done with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field(SQMFF) methodology. The whole assignments of fundamental modes were based on the potential energy distribution (PED) matrix. The electric dipole moment and the first order hyperpolarizability of the 2-coumaranone have been computed using quantum mechanical calculations. NBO and HOMO, LUMO analyses have been carried out. UV spectrum of 2-coumaranone was recorded in the region 100-300 nm and compared with the theoretical UV spectrum using TD-DFT and SAC-CI methods by which a good agreement is observed. Fluorescence microscopic imaging study reflects that the compound fluoresces in the green-yellow region.

A numerical analysis of the influence of tram characteristics and rail profile on railway traffic ground-borne noise and vibration in the Brussels Region.

PubMed

Kouroussis, G; Pauwels, N; Brux, P; Conti, C; Verlinden, O

2014-06-01

Nowadays, damage potentially caused by passing train in dense cities is of increasing concern and restricts improvement to the interconnection of various public transport offers. Although experimental studies are common to quantify the effects of noise and vibration on buildings and on people, their reach is limited since the causes of vibrations can rarely be deduced from data records. This paper presents the numerical calculations that allow evaluating the main contributions of railway-induced ground vibrations in the vicinity of buildings. The reference case is the Brussels Region and, more particularly, the T2000 tram circulating in Brussels city. Based on a pertinent selection of the vibration assessment indicators and a numerical prediction approach, various results are presented and show that the free-field analysis is often improperly used in this kind of analysis as the interaction of soil and structure is required. Calculated high ground vibrations stem from singular rail surface defects. The use of resilient wheels is recommended in order to reduce the ground-borne noise and vibration to permissible values. Copyright © 2013 Elsevier B.V. All rights reserved.

Validation of finite element and boundary element methods for predicting structural vibration and radiated noise

NASA Technical Reports Server (NTRS)

Seybert, A. F.; Wu, X. F.; Oswald, Fred B.

1992-01-01

Analytical and experimental validation of methods to predict structural vibration and radiated noise are presented. A rectangular box excited by a mechanical shaker was used as a vibrating structure. Combined finite element method (FEM) and boundary element method (BEM) models of the apparatus were used to predict the noise radiated from the box. The FEM was used to predict the vibration, and the surface vibration was used as input to the BEM to predict the sound intensity and sound power. Vibration predicted by the FEM model was validated by experimental modal analysis. Noise predicted by the BEM was validated by sound intensity measurements. Three types of results are presented for the total radiated sound power: (1) sound power predicted by the BEM modeling using vibration data measured on the surface of the box; (2) sound power predicted by the FEM/BEM model; and (3) sound power measured by a sound intensity scan. The sound power predicted from the BEM model using measured vibration data yields an excellent prediction of radiated noise. The sound power predicted by the combined FEM/BEM model also gives a good prediction of radiated noise except for a shift of the natural frequencies that are due to limitations in the FEM model.

Structural Analysis and Testing of an Erectable Truss for Precision Segmented Reflector Application

NASA Technical Reports Server (NTRS)

Collins, Timothy J.; Fichter, W. B.; Adams, Richard R.; Javeed, Mehzad

1995-01-01

This paper describes analysis and test results obtained at Langley Research Center (LaRC) on a doubly curved testbed support truss for precision reflector applications. Descriptions of test procedures and experimental results that expand upon previous investigations are presented. A brief description of the truss is given, and finite-element-analysis models are described. Static-load and vibration test procedures are discussed, and experimental results are shown to be repeatable and in generally good agreement with linear finite-element predictions. Truss structural performance (as determined by static deflection and vibration testing) is shown to be predictable and very close to linear. Vibration test results presented herein confirm that an anomalous mode observed during initial testing was due to the flexibility of the truss support system. Photogrammetric surveys with two 131-in. reference scales show that the root-mean-square (rms) truss-surface accuracy is about 0.0025 in. Photogrammetric measurements also indicate that the truss coefficient of thermal expansion (CTE) is in good agreement with that predicted by analysis. A detailed description of the photogrammetric procedures is included as an appendix.

Determination of the critical bending speeds of a multy-rotor shaft from the vibration signal analysis

NASA Astrophysics Data System (ADS)

Crâştiu, I.; Nyaguly, E.; Deac, S.; Gozman-Pop, C.; Bârgău, A.; Bereteu, L.

2018-01-01

The purpose of this paper is the development and validation of an impulse excitation technique to determine flexural critical speeds of a single rotor shaft and multy-rotor shaft. The experimental measurement of the vibroacoustic response is carried out by using a condenser microphone as a transducer. By the means of Modal Analysis using Finite Element Method (FEM), the natural frequencies and shape modes of one rotor and three rotor specimens are determined. The vibration responses of the specimens, in simple supported conditions, are carried out using algorithms based on Fast Fourier Transform (FFT). To validate the results of the modal parameters estimated using Finite Element Analysis (FEA) these are compared with experimental ones.

Numerical Simulation and Experimental Validation of Failure Caused by Vibration of a Fan

NASA Astrophysics Data System (ADS)

Zhou, Qiang; Han, Wu; Feng, Jianmei; Jia, Xiaohan; Peng, Xueyuan

2017-08-01

This paper presents the root cause analysis of an unexpected fracture occurred on the blades of a motor fan used in a natural gas reciprocating compressor unit. A finite element model was established to investigate the natural frequencies and modal shapes of the fan, and a modal test was performed to verify the numerical results. It was indicated that the numerical results agreed well with experimental data. The third order natural frequency was close to the six times excitation frequency, and the corresponding modal shape was the combination of bending and torsional vibration, which consequently contributed to low-order resonance and fracture failure of the fan. The torsional moment obtained by a torsional vibration analysis of the compressor shaft system was exerted on the numerical model of the fan to evaluate the dynamic stress response of the fan. The results showed that the stress concentration regions on the numerical model were consistent with the location of fractures on the fan. Based on the numerical simulation and experimental validation, some recommendations were given to improve the reliability of the motor fan.

Structural characterization, solvent effects on nuclear magnetic shielding tensors, experimental and theoretical DFT studies on the vibrational and NMR spectra of 3-(acrylamido)phenylboronic acid

NASA Astrophysics Data System (ADS)

Alver, Özgür; Kaya, Mehmet Fatih; Dikmen, Gökhan

2015-12-01

Structural elucidation of 3-(acrylamido)phenylboronic acid (C9H10BNO3) was carried out with 1H, 13C and HETCOR NMR techniques. Solvent effects on nuclear magnetic shielding tensors were examined with deuterated dimethyl sulfoxide, acetone, methanol and water solvents. The correct order of appearance of carbon and hydrogen atoms on NMR scale from highest magnetic field region to the lowest one were investigated using different types of theoretical levels and the details of the levels were presented in this study. Stable structural conformers and vibrational band analysis of the title molecule (C9H10BNO3) were studied both experimental and theoretical viewpoints using FT-IR, Raman spectroscopic methods and density functional theory (DFT). FT-IR and Raman spectra were obtained in the region of 4000-400 cm-1, and 3700-10 cm-1, respectively. Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-31++G(d, p) basis set was included in the search for optimized structures and vibrational wavenumbers. Experimental and theoretical results show that after application of a suitable scaling factor density functional B3LYP method resulted in acceptable results for predicting vibrational wavenumbers except OH and NH stretching modes which is most likely arising from increasing unharmonicity in the high wave number region and possible intra and inter molecular interaction at OH edges those of which are not fully taken into consideration in theoretical processes. To make a more quantitative vibrational assignments, potential energy distribution (PED) values were calculated using VEDA 4 (Vibrational Energy Distribution Analysis) program.

Use of vibrational spectroscopy to study 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione: A combined theoretical and experimental approach

NASA Astrophysics Data System (ADS)

Sert, Yusuf; El-Emam, Ali A.; Al-Abdullah, Ebtehal S.; Al-Tamimi, Abdul-Malek S.; Çırak, Çağrı; Ucun, Fatih

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential anti-inflammatory agent namely, 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths, bond angles and dihedral angles) have been calculated using density functional theory methods (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: the highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software program. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

Use of vibrational spectroscopy to study 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione: A combined theoretical and experimental approach.

PubMed

Sert, Yusuf; El-Emam, Ali A; Al-Abdullah, Ebtehal S; Al-Tamimi, Abdul-Malek S; Cırak, Cağrı; Ucun, Fatih

2014-05-21

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential anti-inflammatory agent namely, 4-benzyl-3-(thiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione have been investigated. The experimental FT-IR (4000-400cm(-1)) and Laser-Raman spectra (4000-100cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths, bond angles and dihedral angles) have been calculated using density functional theory methods (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: the highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software program. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Molecular structure, chemical reactivity, nonlinear optical activity and vibrational spectroscopic studies on 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one: A combined density functional theory and experimental approach

NASA Astrophysics Data System (ADS)

Pegu, David; Deb, Jyotirmoy; Saha, Sandip Kumar; Paul, Manoj Kumar; Sarkar, Utpal

2018-05-01

In this work, we have synthesized new coumarin Schiff base molecule, viz., 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one and characterized its structural, electronic and spectroscopic properties experimentally and theoretically. The theoretical analysis of UV-visible absorption spectra reflects a red shift in the absorption maximum in comparison to the experimental results. Most of the vibrational assignments of infrared and Raman spectra predicted using density functional theory approach match well with the experimental findings. Further, the chemical reactivity analysis confirms that solvent highly affects the reactivity of the studied compound. The large hyperpolarizability value of the compound concludes that the system exhibits significant nonlinear optical features and thus, points out their possibility in designing material with high nonlinear activity.

Vibrational, DFT, and thermal analysis of 2,4,6-triamino-1,3,5-triazin-1-ium 3-(prop-2-enoyloxy) propanoate acrylic acid monosolvate monohydrate

NASA Astrophysics Data System (ADS)

Sangeetha, V.; Govindarajan, M.; Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Anbalagan, G.

2013-12-01

New organic crystals of 2,4,6-triamino-1,3,5-triazin-1-ium 3-(prop-2-enoyloxy) propanoate acrylic acid monosolvate monohydrate (MAC) have been obtained from aqueous solution by the slow solvent evaporation method at room temperature. Single crystal X-ray diffraction analysis reveals that the compound crystallises in the triclinic system with centrosymmetric space group P-1. FT-IR and FT-Raman spectra of MAC have been recorded and analyzed. The molecular geometry and vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-31G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction data. The theoretical results show that the optimized geometry can well reproduce the crystal structure, and the calculated vibrational frequency values show good agreement with experimental values. A study of the electronic properties, such as HOMO and LUMO energies and Molecular electrostatic potential (MEP) were performed. Mulliken charges and NBO charges of the title molecule were also calculated and interpreted. Thermogravimetric analysis has been done to study the thermal behaviour of MAC. The 13C and 1H nuclear magnetic resonance (NMR) chemical shifts of the molecule are calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results.

Study of a vibrating plate: comparison between experimental (ESPI) and analytical results

NASA Astrophysics Data System (ADS)

Romero, G.; Alvarez, L.; Alanís, E.; Nallim, L.; Grossi, R.

2003-07-01

Real-time electronic speckle pattern interferometry (ESPI) was used for tuning and visualization of natural frequencies of a trapezoidal plate. The plate was excited to resonant vibration by a sinusoidal acoustical source, which provided a continuous range of audio frequencies. Fringe patterns produced during the time-average recording of the vibrating plate—corresponding to several resonant frequencies—were registered. From these interferograms, calculations of vibrational amplitudes by means of zero-order Bessel functions were performed in some particular cases. The system was also studied analytically. The analytical approach developed is based on the Rayleigh-Ritz method and on the use of non-orthogonal right triangular co-ordinates. The deflection of the plate is approximated by a set of beam characteristic orthogonal polynomials generated by using the Gram-Schmidt procedure. A high degree of correlation between computational analysis and experimental results was observed.

Understanding the connection between conformational changes of peptides and equilibrium thermal fluctuations.

PubMed

Soler, Miguel A; Zúñiga, José; Requena, Alberto; Bastida, Adolfo

2017-02-01

Despite the increasing evidence that conformational transitions in peptides and proteins are driven by specific vibrational energy pathways along the molecule, the current experimental techniques of analysis do as yet not allow to study these biophysical processes in terms of anisotropic energy flows. Computational methods offer a complementary approach to obtain a more detailed understanding of the vibrational and conformational dynamics of these systems. Accordingly, in this work we investigate jointly the vibrational energy distribution and the conformational dynamics of trialanine peptide in water solution at room temperature by applying the Instantaneous Normal Mode analysis to the results derived from equilibrium molecular dynamics simulations. It is shown that conformational changes in trialanine are triggered by the vibrational energy accumulated in the low-frequency modes of the molecule, and that excitation is caused exclusively by thermal fluctuations of the solute-solvent system, thus excluding the possibility of an intramolecular vibrational energy redistribution process.

Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method

NASA Astrophysics Data System (ADS)

Muthu, S.; Prabhakaran, A.

2014-08-01

In this work, we reported the vibrational spectra of tranexamic acid (TA) by experimental and quantum chemical calculation. The solid phase FT-Raman and FT-IR spectra of the title compound were recorded in the region 4000 cm-1 to 100 cm-1 and 4000 cm-1 to 400 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of TA in the ground state have been calculated by using density functional theory (DFT) B3LYP method with standard 6-31G(d,p) basis set. The scaled theoretical wavenumber showed very good agreement with the experimental values. The vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes. Stability of the molecule, arising from hyperconjugative interactions and charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The results show that ED in the σ* and π* antibonding orbitals and second order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electrostatic potential mapped onto an isodensity surface has been obtained. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures were calculated in gas phase.

Analysis on Coupled Vibration of a Radially Polarized Piezoelectric Cylindrical Transducer

PubMed Central

Xu, Jie; Lin, Shuyu; Ma, Yan; Tang, Yifan

2017-01-01

Coupled vibration of a radially polarized piezoelectric cylindrical transducer is analyzed with the mechanical coupling coefficient method. The method has been utilized to analyze the metal cylindrical transducer and the axially polarized piezoelectric cylindrical transducer. In this method, the mechanical coupling coefficient is introduced and defined as the stress ratio in different directions. Coupled vibration of the cylindrical transducer is regarded as the interaction of the plane radial vibration of a ring and the longitudinal vibration of a tube. For the radially polarized piezoelectric cylindrical transducer, the radial and longitudinal electric admittances as functions of mechanical coupling coefficients and angular frequencies are derived, respectively. The resonance frequency equations are obtained. The dependence of resonance frequency and mechanical coupling coefficient on aspect ratio is studied. Vibrational distributions on the surfaces of the cylindrical transducer are presented with experimental measurement. On the support of experiments, this work is verified and provides a theoretical foundation for the analysis and design of the radially polarized piezoelectric cylindrical transducer. PMID:29292785

Numerical and experimental analysis of a vibration isolator equipped with a negative stiffness system

NASA Astrophysics Data System (ADS)

Palomares, E.; Nieto, A. J.; Morales, A. L.; Chicharro, J. M.; Pintado, P.

2018-02-01

This paper presents a Negative Stiffness System (NSS) based on a set of two double-acting pneumatic linear actuators (PLA). The NSS is added to a system with a single degree of freedom, which consists of a sprung mass and a pneumatic spring. One end of each PLA is jointed to the sprung mass while the other end is jointed to the vibrating frame. In addition, the PLAs are symmetrically arranged so that they remain horizontal while the sprung mass is in static conditions. When the rear chamber is pressurised, the vertical component of the force applied by the PLAs will work against the pneumatic spring reducing the dynamic resonance frequency of the overall system. Experimental tests and simulations showed improvements regarding sprung mass isolation in comparison to the passive system without NSS, decreasing the resonance frequency by up to 58 % and improving the vibration attenuation for different experimental excitations.

Experimental and analytical studies on the vibration serviceability of pre-stressed cable RC truss floor systems

NASA Astrophysics Data System (ADS)

Zhou, Xuhong; Cao, Liang; Chen, Y. Frank; Liu, Jiepeng; Li, Jiang

2016-01-01

The developed pre-stressed cable reinforced concrete truss (PCT) floor system is a relatively new floor structure, which can be applied to various long-span structures such as buildings, stadiums, and bridges. Due to the lighter mass and longer span, floor vibration would be a serviceability concern problem for such systems. In this paper, field testing and theoretical analysis for the PCT floor system were conducted. Specifically, heel-drop impact and walking tests were performed on the PCT floor system to capture the dynamic properties including natural frequencies, mode shapes, damping ratios, and acceleration response. The PCT floor system was found to be a low frequency (<10 Hz) and low damping (damping ratio<2 percent) structural system. The comparison of the experimental results with the AISC's limiting values indicates that the investigated PCT system exhibits satisfactory vibration perceptibility, however. The analytical solution obtained from the weighted residual method agrees well with the experimental results and thus validates the proposed analytical expression. Sensitivity studies using the analytical solution were also conducted to investigate the vibration performance of the PCT floor system.

Experimental dynamic characterizations and modelling of disk vibrations for HDDs.

PubMed

Pang, Chee Khiang; Ong, Eng Hong; Guo, Guoxiao; Qian, Hua

2008-01-01

Currently, the rotational speed of spindle motors in HDDs (Hard-Disk Drives) are increasing to improve high data throughput and decrease rotational latency for ultra-high data transfer rates. However, the disk platters are excited to vibrate at their natural frequencies due to higher air-flow excitation as well as eccentricities and imbalances in the disk-spindle assembly. These factors contribute directly to TMR (Track Mis-Registration) which limits achievable high recording density essential for future mobile HDDs. In this paper, the natural mode shapes of an annular disk mounted on a spindle motor used in current HDDs are characterized using FEM (Finite Element Methods) analysis and verified with SLDV (Scanning Laser Doppler Vibrometer) measurements. The identified vibration frequencies and amplitudes of the disk ODS (Operating Deflection Shapes) at corresponding disk mode shapes are modelled as repeatable disturbance components for servo compensation in HDDs. Our experimental results show that the SLDV measurements are accurate in capturing static disk mode shapes without the need for intricate air-flow aero-elastic models, and the proposed disk ODS vibration model correlates well with experimental measurements from a LDV.

Characterizing Chemical Similarity with Vibrational Spectroscopy: New Insights into the Substituent Effects in Monosubstituted Benzenes.

PubMed

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

2017-10-26

A novel approach is presented to assess chemical similarity based the local vibrational mode analysis developed by Konkoli and Cremer. The local mode frequency shifts are introduced as similarity descriptors that are sensitive to any electronic structure change. In this work, 59 different monosubstituted benzenes are compared. For a subset of 43 compounds, for which experimental data was available, the ortho-/para- and meta-directing effect in electrophilic aromatic substitution reactions could be correctly reproduced, proving the robustness of the new similarity index. For the remaining 16 compounds, the directing effect was predicted. The new approach is broadly applicable to all compounds for which either experimental or calculated vibrational frequency information is available.

A quantum chemistry study of Qinghaosu

NASA Astrophysics Data System (ADS)

Gu, Jian-De; Chen, Kai-Xian; Jiang, Hua-Liang; Zhu, Wei-Liang; Chen, Jian-Zhong; Ji, Ru-Yun

1997-10-01

The powerful anti-malarial drug, Qinghaosu (Artemisinin), has been studied using ab initio methods. The DFT B3LYP method with the 6-31G ∗ basis set gives an excellent geometry compared to experiments, especially for the OO bond length and the 1,2,4-Trioxane ring subsystem. The R(OO) bond length predicted at this level is 1.460 Å, only 0.018 Å shorter than the experimental measurement. The vibrational analysis shows that the OO stretching mode is combined with the OC vibration mode, having the character of an OOC entity. The OO vibrational band at 722 cm -1 suggested in the experimental studies has been assigned as 1,2,4-trioxane ring breathing.

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.

FT-IR, FT-Raman, and DFT computational studies of melaminium nitrate molecular-ionic crystal

NASA Astrophysics Data System (ADS)

Tanak, Hasan; Marchewka, Mariusz K.

2013-02-01

The experimental and theoretical vibrational spectra of melaminium nitrate were studied. The Raman and infrared (FT-IR) spectra of the melaminium nitrate and its deuterated analogue were recorded in the solid phase. Molecular geometry and vibrational frequency values of melaminium nitrate in the electronic ground state were calculated using the density functional method (B3LYP) with the 6-31++G(d,p) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequency values show good agreement with experimental values. The NBO analysis reveals that the N-H···O and N-H···N intermolecular interactions significantly influence crystal packing in this molecule.

Dynamic characteristics of a vibrating beam with periodic variation in bending stiffness

NASA Technical Reports Server (NTRS)

Townsend, John S.

1987-01-01

A detailed dynamic analysis is performed of a vibrating beam with bending stiffness periodic in the spatial coordinate. Using a perturbation expansion technique the free vibration solution is obtained in a closed-form, and the effects of system parameters on beam response are explored. It is found that periodic stiffness acts to modulate the modal displacements from the characteristic shape of a simple sine wave. The results are verified by a finite element solution and through experimental testing.

Model Analysis of an Aircraft Fueslage Panel using Experimental and Finite-Element Techniques

NASA Technical Reports Server (NTRS)

Fleming, Gary A.; Buehrle, Ralph D.; Storaasli, Olaf L.

1998-01-01

The application of Electro-Optic Holography (EOH) for measuring the center bay vibration modes of an aircraft fuselage panel under forced excitation is presented. The requirement of free-free panel boundary conditions made the acquisition of quantitative EOH data challenging since large scale rigid body motions corrupted measurements of the high frequency vibrations of interest. Image processing routines designed to minimize effects of large scale motions were applied to successfully resurrect quantitative EOH vibrational amplitude measurements

Natural bond orbital analysis, electronic structure, non-linear properties and vibrational spectral analysis of L-histidinium bromide monohydrate: a density functional theory.

PubMed

Sajan, D; Joseph, Lynnette; Vijayan, N; Karabacak, M

2011-10-15

The spectroscopic properties of the crystallized nonlinear optical molecule L-histidinium bromide monohydrate (abbreviated as L-HBr-mh) have been recorded and analyzed by FT-IR, FT-Raman and UV techniques. The equilibrium geometry, vibrational wavenumbers and the first order hyperpolarizability of the crystal were calculated with the help of density functional theory computations. The optimized geometric bond lengths and bond angles obtained by using DFT (B3LYP/6-311++G(d,p)) show good agreement with the experimental data. The complete assignments of fundamental vibrations were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The natural bond orbital (NBO) analysis confirms the occurrence of strong intra and intermolecular N-H⋯O hydrogen bonding. Copyright © 2011 Elsevier B.V. All rights reserved.

Molecular structure and vibrational analysis of Trifluoperazine by FT-IR, FT-Raman and UV-Vis spectroscopies combined with DFT calculations.

PubMed

Rajesh, P; Gunasekaran, S; Gnanasambandan, T; Seshadri, S

2015-02-25

The complete vibrational assignment and analysis of the fundamental vibrational modes of Trifluoperazine (TFZ) was carried out using the experimental FT-IR, FT-Raman and UV-Vis data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived theoretically for the optimized geometry of the compound from the DFT-B3LYP gradient calculations employing 6-31G (d,p) basis set. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule. The HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear properties such as first hyperpolarizability of TFZ have been computed using B3LYP quantum chemical calculation. Copyright © 2014 Elsevier B.V. All rights reserved.

Detection and characterization of fatigue cracks in thin metal plates by low frequency resonant model analysis

NASA Technical Reports Server (NTRS)

Wincheski, B.; Namkung, M.; Birt, E. A.

1992-01-01

Low-frequency resonant model analysis, a technique for the detection and characterization of fatigue cracks in thin metal plates, which could be adapted to rapid scan or large area testing, is considered. Experimental data displaying a direct correlation between fatigue crack geometry and resonance frequency for the second vibrational plate mode are presented. FEM is used to calculate the mechanical behavior of the plates, and provides a comparison basis for the experimentally determined resonance frequency values. The waveform of the acoustic emission generated at the resonant frequency is examined; it provides the basis for a model of the interaction of fatigue crack faces during plate vibration.

[Raman, FTIR spectra and normal mode analysis of acetanilide].

PubMed

Liang, Hui-Qin; Tao, Ya-Ping; Han, Li-Gang; Han, Yun-Xia; Mo, Yu-Jun

2012-10-01

The Raman and FTIR spectra of acetanilide (ACN) were measured experimentally in the regions of 3 500-50 and 3 500-600 cm(-1) respectively. The equilibrium geometry and vibration frequencies of ACN were calculated based on density functional theory (DFT) method (B3LYP/6-311G(d, p)). The results showed that the theoretical calculation of molecular structure parameters are in good agreement with previous report and better than the ones calculated based on 6-31G(d), and the calculated frequencies agree well with the experimental ones. Potential energy distribution of each frequency was worked out by normal mode analysis, and based on this, a detailed and accurate vibration frequency assignment of ACN was obtained.

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.

Analysis and calibration of stage axial vibration for synchrotron radiation nanoscale computed tomography.

PubMed

Fu, Jian; Li, Chen; Liu, Zhenzhong

2015-10-01

Synchrotron radiation nanoscale computed tomography (SR nano-CT) is a powerful analysis tool and can be used to perform chemical identification, mapping, or speciation of carbon and other elements together with X-ray fluorescence and X-ray absorption near edge structure (XANES) imaging. In practical applications, there are often challenges for SR nano-CT due to the misaligned geometry caused by the sample stage axial vibration. It occurs quite frequently because of experimental constraints from the mechanical error of manufacturing and assembly and the thermal expansion during the time-consuming scanning. The axial vibration will lead to the structure overlap among neighboring layers and degrade imaging results by imposing artifacts into the nano-CT images. It becomes worse for samples with complicated axial structure. In this work, we analyze the influence of axial vibration on nano-CT image by partial derivative. Then, an axial vibration calibration method for SR nano-CT is developed and investigated. It is based on the cross correlation of plane integral curves of the sample at different view angles. This work comprises a numerical study of the method and its experimental verification using a dataset measured with the full-field transmission X-ray microscope nano-CT setup at the beamline 4W1A of the Beijing Synchrotron Radiation Facility. The results demonstrate that the presented method can handle the stage axial vibration. It can work for random axial vibration and needs neither calibration phantom nor additional calibration scanning. It will be helpful for the development and application of synchrotron radiation nano-CT systems.

Vibrational spectra and natural bond orbital analysis of organic crystal L-prolinium picrate

NASA Astrophysics Data System (ADS)

Edwin, Bismi; Amalanathan, M.; Hubert Joe, I.

2012-10-01

Vibrational spectral analysis and quantum chemical computations based on density functional theory (DFT) have been performed on the organic crystal L-prolinium picrate (LPP). The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers of LPP have been investigated using B3LYP method. The calculated molecular geometry has been compared with the experimental data. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA 4 program. The various intramolecular interactions confirming the biological activity of the compound have been exposed by natural bond orbital analysis. The distribution of Mulliken atomic charges and bending of natural hybrid orbitals associated with hydrogen bonding also reflects the presence of intramolecular hydrogen bonding thereby enhancing bioactivity. The analysis of the electron density of HOMO and LUMO gives an idea of the delocalization and low value of energy gap indicates electron transport in the molecule and thereby bioactivity. Vibrational analysis reveals the presence of strong O-H⋯O and N-H⋯O interaction between L-prolinium and picrate ions providing evidence for the charge transfer interaction between the donor and acceptor groups and is responsible for its bioactivity.

Joint research effort on vibrations of twisted plates, phase 1: Final results

NASA Technical Reports Server (NTRS)

Kielb, R. E.; Leissa, A. W.; Macbain, J. C.; Carney, K. S.

1985-01-01

The complete theoretical and experimental results of the first phase of a joint government/industry/university research study on the vibration characteristics of twisted cantilever plates are given. The study is conducted to generate an experimental data base and to compare many different theoretical methods with each other and with the experimental results. Plates with aspect ratios, thickness ratios, and twist angles representative of current gas turbine engine blading are investigated. The theoretical results are generated by numerous finite element, shell, and beam analysis methods. The experimental results are obtained by precision matching a set of twisted plates and testing them at two laboratories. The second and final phase of the study will concern the effects of rotation.

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

Cryns, Jackson W.; Hatchell, Brian K.; Santiago-Rojas, Emiliano

Formal journal article Experimental analysis of a piezoelectric energy harvesting system for harmonic, random, and sine on random vibration Abstract: Harvesting power with a piezoelectric vibration powered generator using a full-wave rectifier conditioning circuit is experimentally compared for varying sinusoidal, random and sine on random (SOR) input vibration scenarios. Additionally, the implications of source vibration characteristics on harvester design are discussed. Studies in vibration harvesting have yielded numerous alternatives for harvesting electrical energy from vibrations but piezoceramics arose as the most compact, energy dense means of energy transduction. The rise in popularity of harvesting energy from ambient vibrations has mademore » piezoelectric generators commercially available. Much of the available literature focuses on maximizing harvested power through nonlinear processing circuits that require accurate knowledge of generator internal mechanical and electrical characteristics and idealization of the input vibration source, which cannot be assumed in general application. In this manuscript, variations in source vibration and load resistance are explored for a commercially available piezoelectric generator. We characterize the source vibration by its acceleration response for repeatability and transcription to general application. The results agree with numerical and theoretical predictions for in previous literature that load optimal resistance varies with transducer natural frequency and source type, and the findings demonstrate that significant gains are seen with lower tuned transducer natural frequencies for similar source amplitudes. Going beyond idealized steady state sinusoidal and simplified random vibration input, SOR testing allows for more accurate representation of real world ambient vibration. It is shown that characteristic interactions from more complex vibrational sources significantly alter power generation and power processing requirements by increasing harvested power, shifting optimal conditioning impedance, inducing significant voltage supply fluctuations and ultimately rendering idealized sinusoidal and random analyses insufficient.« less

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.

Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of a biomolecule: 5-Hydroxymethyluracil

NASA Astrophysics Data System (ADS)

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

2014-06-01

In the present work, the experimental and theoretical vibrational spectra of 5-hydroxymethyluracil were investigated. The FT-IR (4000-400 cm-1) spectrum of the molecule in the solid phase was recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared intensities of the title molecule in the ground state were calculated using density functional B3LYP and M06-2X methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data, and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 5-hydroxymethyluracil molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on its vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while its in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯O hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

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.

Conformational analysis, spectroscopic, structure-activity relations and quantum chemical simulation studies of 4-(trifluoromethyl)benzylamine

NASA Astrophysics Data System (ADS)

Arjunan, V.; Devi, L.; Mohan, S.

2018-05-01

The FT-IR and FT-Raman spectra of 4-trifluoromethylbenzylamine (TFMBA) have been recorded in the range 4000-450 and 4000-100 cm-1 respectively. The conformational analysis of the compound has been carried out to attain stable geometry of the compound. The complete vibrational assignment and analysis of the fundamental modes of the compound are carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The experimental vibrational frequencies are compared with the wavenumbers obtained theoretically from the B3LYP gradient calculations employing the standard high level 6-311++G** and cc-pVTZ basis sets for the optimised geometry of the compound. The structural parameters, thermodynamic properties and vibrational frequencies of the normal modes obtained from the B3LYP methods are in good agreement with the experimental data. The 1H (400 MHz; CDCl3) and 13C (100 MHz; CDCl3) nuclear magnetic resonance (NMR) spectra were also recorded. The electronic properties, highest occupied molecular orbital and lowest unoccupied molecular orbital energies are measured by DFT approach. The charges of the atoms by natural bond orbital (NBO) analysis are determined by B3LYP/cc-pVTZ method. The structure-chemical reactivity relations of the compound are determined through chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods.

Global dynamic modeling of a transmission system

NASA Technical Reports Server (NTRS)

Choy, F. K.; Qian, W.

1993-01-01

The work performed on global dynamic simulation and noise correlation of gear transmission systems at the University of Akron is outlined. The objective is to develop a comprehensive procedure to simulate the dynamics of the gear transmission system coupled with the effects of gear box vibrations. The developed numerical model is benchmarked with results from experimental tests at NASA Lewis Research Center. The modal synthesis approach is used to develop the global transient vibration analysis procedure used in the model. Modal dynamic characteristics of the rotor-gear-bearing system are calculated by the matrix transfer method while those of the gear box are evaluated by the finite element method (NASTRAN). A three-dimensional, axial-lateral coupled bearing model is used to couple the rotor vibrations with the gear box motion. The vibrations between the individual rotor systems are coupled through the nonlinear gear mesh interactions. The global equations of motion are solved in modal coordinates and the transient vibration of the system is evaluated by a variable time-stepping integration scheme. The relationship between housing vibration and resulting noise of the gear transmission system is generated by linear transfer functions using experimental data. A nonlinear relationship of the noise components to the fundamental mesh frequency is developed using the hypercoherence function. The numerically simulated vibrations and predicted noise of the gear transmission system are compared with the experimental results from the gear noise test rig at NASA Lewis Research Center. Results of the comparison indicate that the global dynamic model developed can accurately simulate the dynamics of a gear transmission system.

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

PubMed

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

2014-03-25

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

Nuclear magnetic resonance, vibrational spectroscopic studies, physico-chemical properties and computational calculations on (nitrophenyl) octahydroquinolindiones by DFT method.

PubMed

Pasha, M A; Siddekha, Aisha; Mishra, Soni; Azzam, Sadeq Hamood Saleh; Umapathy, S

2015-02-05

In the present study, 2'-nitrophenyloctahydroquinolinedione and its 3'-nitrophenyl isomer were synthesized and characterized by FT-IR, FT-Raman, (1)H NMR and (13)C NMR spectroscopy. The molecular geometry, vibrational frequencies, (1)H and (13)C NMR chemical shift values of the synthesized compounds in the ground state have been calculated by using the density functional theory (DFT) method with the 6-311++G (d,p) basis set and compared with the experimental data. The complete vibrational assignments of wave numbers were made on the basis of potential energy distribution using GAR2PED programme. Isotropic chemical shifts for (1)H and (13)C NMR were calculated using gauge-invariant atomic orbital (GIAO) method. The experimental vibrational frequencies, (1)H and (13)C NMR chemical shift values were found to be in good agreement with the theoretical values. On the basis of vibrational analysis, molecular electrostatic potential and the standard thermodynamic functions have been investigated. Copyright © 2014 Elsevier B.V. All rights reserved.

Experimental and theoretical investigations of H2O-Ar

NASA Astrophysics Data System (ADS)

Vanfleteren, Thomas; Földes, Tomas; Herman, Michel; Liévin, Jacques; Loreau, Jérôme; Coudert, Laurent H.

2017-07-01

We have used continuous-wave cavity ring-down spectroscopy to record the spectrum of H2O A r in the 2OH excitation range of H2O . 24 sub-bands have been observed. Their rotational structure (Trot = 12 K) is analyzed and the lines are fitted separately for ortho and para species together with microwave and far infrared data from the literature, with a unitless standard deviation σ =0.98 and 1.31, respectively. Their vibrational analysis is supported by a theoretical input based on an intramolecular potential energy surface obtained through ab initio calculations and computation of the rotational energy of sub-states of the complex with the water monomer in excited vibrational states up to the first hexad. For the ground and (010) vibrational states, the theoretical results agree well with experimental energies and rotational constants in the literature. For the excited vibrational states of the first hexad, they guided the assignment of the observed sub-bands. The upper state vibrational predissociation lifetime is estimated to be 3 ns from observed spectral linewidths.

Terahertz mechanical vibrations in lysozyme: Raman spectroscopy vs modal analysis

NASA Astrophysics Data System (ADS)

Carpinteri, Alberto; Lacidogna, Giuseppe; Piana, Gianfranco; Bassani, Andrea

2017-07-01

The mechanical behaviour of proteins is receiving an increasing attention from the scientific community. Recently it has been suggested that mechanical vibrations play a crucial role in controlling structural configuration changes (folding) which govern proteins biological function. The mechanism behind protein folding is still not completely understood, and many efforts are being made to investigate this phenomenon. Complex molecular dynamics simulations and sophisticated experimental measurements are conducted to investigate protein dynamics and to perform protein structure predictions; however, these are two related, although quite distinct, approaches. Here we investigate mechanical vibrations of lysozyme by Raman spectroscopy and linear normal mode calculations (modal analysis). The input mechanical parameters to the numerical computations are taken from the literature. We first give an estimate of the order of magnitude of protein vibration frequencies by considering both classical wave mechanics and structural dynamics formulas. Afterwards, we perform modal analyses of some relevant chemical groups and of the full lysozyme protein. The numerical results are compared to experimental data, obtained from both in-house and literature Raman measurements. In particular, the attention is focused on a large peak at 0.84 THz (29.3 cm-1) in the Raman spectrum obtained analyzing a lyophilized powder sample.

Synthesis, spectroscopic characterization and quantum chemical computational studies of (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine

NASA Astrophysics Data System (ADS)

Kose, Etem; Atac, Ahmet; Karabacak, Mehmet; Karaca, Caglar; Eskici, Mustafa; Karanfil, Abdullah

2012-11-01

The synthesis and characterization of a novel compound (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine (abbreviated as BPPPYA) was presented in this study. The spectroscopic properties of the compound were investigated by FT-IR, NMR and UV spectroscopy experimentally and theoretically. The molecular geometry and vibrational frequencies of the BPPPYA in the ground state were calculated by using density functional theory (DFT) B3LYP method invoking 6-311++G(d,p) basis set. The geometry of the BPPPYA was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. The results of the energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) and CIS approach complement with the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. The theoretical NMR chemical shifts (1H and 13C) complement with experimentally measured ones. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizabilities and first hyper polarizabilities of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials. The calculated vibrational wavenumbers, absorption wavelengths and chemical shifts showed the best agreement with the experimental results.

Vibrational response analysis of tires using a three-dimensional flexible ring-based model

NASA Astrophysics Data System (ADS)

Matsubara, Masami; Tajiri, Daiki; Ise, Tomohiko; Kawamura, Shozo

2017-11-01

Tire vibration characteristics influence noise, vibration, and harshness. Hence, there have been many investigations of the dynamic responses of tires. In this paper, we present new formulations for the prediction of tire tread vibrations below 150 Hz using a three-dimensional flexible ring-based model. The ring represents the tread including the belt, and the springs represent the tire sidewall stiffness. The equations of motion for lateral, longitudinal, and radial vibration on the tread are derived based on the assumption of inextensional deformation. Many of the associated numerical parameters are identified from experimental tests. Unlike most studies of flexible ring models, which mainly discussed radial and circumferential vibration, this study presents steady response functions concerning not only radial and circumferential but also lateral vibration using the three-dimensional flexible ring-based model. The results of impact tests described confirm the theoretical findings. The results show reasonable agreement with the predictions.

Synthesis, spectroscopic investigation and theoretical studies of 2-((E)-(2-(2-cyanoacetyl)hydrazono)methyl)-4-((E)-phenyldiazenyl)phenyl methyl carbonate

NASA Astrophysics Data System (ADS)

Arokiasamy, A.; Manikandan, G.; Thanikachalam, V.; Gokula Krishnan, K.

2017-04-01

Synthesis and computational optimization studies have been carried out by Hartree-Fock (HF) and Density Functional Theory (DFT-B3LYP) methods with 6-31+G(d, p) basis set for 2-((E)-(2-(2-cyanoacetyl)hydrazono)methyl)-4-((E)-phenyldiazenyl)phenyl methyl carbonate (CHPMC). The stable configuration of CHPMC was confirmed theoretically by potential energy surface scan analysis. The complete vibrational assignments were performed on the basis of total energy distribution (TED) analysis. The vibrational properties studied by IR and Raman spectroscopic data complemented by quantum chemical calculations support the formation of intramolecular hydrogen bond. Furthermore, the UV-Vis spectra are interpreted in terms of TD-DFT quantum chemical calculations. The shapes of the simulated absorption spectra are in good agreement with the experimental data. The comparison between the experimental and theoretical values of FT-IR, FT-Raman vibrational spectra, NMR (1H and 13C) and UV-Vis spectra have also been discussed.

Using Separable Nonnegative Matrix Factorization Techniques for the Analysis of Time-Resolved Raman Spectra

NASA Astrophysics Data System (ADS)

Luce, R.; Hildebrandt, P.; Kuhlmann, U.; Liesen, J.

2016-09-01

The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for determining both the component spectra and the rate constants simultaneously from a series of vibrational spectra. It is based on an algorithm for non-negative matrix factorization which is applied to the experimental data set following a few pre-processing steps. As a prerequisite for physically unambiguous solutions, each component spectrum must include one vibrational band that does not significantly interfere with vibrational bands of other species. The approach is applied to synthetic "experimental" spectra derived from model systems comprising a set of species with component spectra differing with respect to their degree of spectral interferences and signal-to-noise ratios. In each case, the species involved are connected via monomolecular reaction pathways. The potential and limitations of the approach for recovering the respective rate constants and component spectra are discussed.

Piezoelectric power generation using friction-induced vibration

NASA Astrophysics Data System (ADS)

Tadokoro, Chiharu; Matsumoto, Aya; Nagamine, Takuo; Sasaki, Shinya

2017-06-01

In order to examine the feasibility of power generation by using friction-induced vibration with a piezoelectric element, we performed experiments and numerical analysis. In the experiments, the generated power in the piezoelectric element and the displacement of an oscillator were measured by a newly developed apparatus that embodied a single-degree-of-freedom (1-DOF) system with friction. In the numerical analysis, an analytical model of a 1-DOF system with friction and piezoelectric element was proposed to simulate the experiments. The experimental results demonstrated that the power of a few microwatts was generated by sliding between a steel ball and a steel plate lubricated with glycerol. In this study, a maximum power of approximately 10 μW was generated at a driving velocity of 40 mm s-1 and a normal load of 15 N. The numerical results demonstrated good qualitative agreement with the experimental results. This implies that this analytical model can be applied to optimize the oscillator design in piezoelectric power generation using friction-induced vibration.

Electronic structure and normal vibrations of the 1-ethyl-3-methylimidazolium ethyl sulfate ion pair.

PubMed

Dhumal, Nilesh R; Kim, Hyung J; Kiefer, Johannes

2011-04-21

Electronic and structural properties of the ion pair 1-ethyl-3-methylimidazolium ethyl sulfate are studied using density functional methods. Three locally stable conformers of the ion pair complex are considered to analyze molecular interactions between its cation and anion. Manifestations of these interactions in the vibrational spectra are discussed and compared with experimental IR and Raman spectroscopy data. NBO analysis and difference electron density coupled with molecular electron density topography are used to interpret the frequency shifts of the normal vibrations of the ion pair, compared to the free anion and cation. Excitation energies of low-lying singlet excited states of the conformers are also studied. The density functional theory results are found to be in a reasonable agreement with experimental UV/vis absorption 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.

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.

Combination of process and vibration data for improved condition monitoring of industrial systems working under variable operating conditions

NASA Astrophysics Data System (ADS)

Ruiz-Cárcel, C.; Jaramillo, V. H.; Mba, D.; Ottewill, J. R.; Cao, Y.

2016-01-01

The detection and diagnosis of faults in industrial processes is a very active field of research due to the reduction in maintenance costs achieved by the implementation of process monitoring algorithms such as Principal Component Analysis, Partial Least Squares or more recently Canonical Variate Analysis (CVA). Typically the condition of rotating machinery is monitored separately using vibration analysis or other specific techniques. Conventional vibration-based condition monitoring techniques are based on the tracking of key features observed in the measured signal. Typically steady-state loading conditions are required to ensure consistency between measurements. In this paper, a technique based on merging process and vibration data is proposed with the objective of improving the detection of mechanical faults in industrial systems working under variable operating conditions. The capabilities of CVA for detection and diagnosis of faults were tested using experimental data acquired from a compressor test rig where different process faults were introduced. Results suggest that the combination of process and vibration data can effectively improve the detectability of mechanical faults in systems working under variable operating conditions.

Theoretical and Experimental Studies on the Nonlinear Optical Chromophore para Bromoacetanilide

NASA Astrophysics Data System (ADS)

Jothy, V. Bena; Vijayakumar, T.; Jayakumar, V. S.; Udayalekshmi, K.; Ramamurthy, K.; Joe, I. Hubert

2008-11-01

Vibrational spectral analysis of the hydrogen bonded non-linear optical (NLO) material para Bromo Acetanilide (PBA) is carried out using NIR FT-Raman and FT-IR spectroscopy. Ab initio molecular orbital computations have been performed at HF/6-31G(d) level to derive equilibrium geometry, vibrational wavenumbers, intensities and first hyperpolarizability. The lowering of the imino stretching wavenumbers suggests the existence of strong intermolecular N-H⋯O hydrogen bonding substantiated by the natural bond orbital (NBO) analysis. Blue shifting CH stretching wavenumbers, simultaneous activation of carbonyl stretching mode and the strong activation of low wavenumber H-bond stretching vibrations shows the presence of intramolecular charge transfer in the molecule.

A novel frequency tuned wireless actuator with snake-like motion

NASA Astrophysics Data System (ADS)

Zhang, Kewei; Zhu, Qianke; Chai, Yuesheng

2016-07-01

In this work, we propose a novel wireless actuator which is composed of magnetostrictive material/copper bi-layer film. The actuator can be controlled to move like a snake bi-directionally along a pipe by tuning the frequency of external magnetic field near its first order resonant frequency. The governing equation for the actuator is established and the vibration mode shape function is derived. Theoretical analysis shows that motion of the actuator is achieved by asymmetric vibration mode shape, specific vibration bending deformation, and effective net total impacting force. The simulation and experimental results well confirm the theoretical analysis. This work provides contribution to the development of wireless micro robots and autonomous magnetostrictive sensors.

Application of a personal computer for the uncoupled vibration analysis of wind turbine blade and counterweight assemblies

NASA Technical Reports Server (NTRS)

White, P. R.; Little, R. R.

1985-01-01

A research effort was undertaken to develop personal computer based software for vibrational analysis. The software was developed to analytically determine the natural frequencies and mode shapes for the uncoupled lateral vibrations of the blade and counterweight assemblies used in a single bladed wind turbine. The uncoupled vibration analysis was performed in both the flapwise and chordwise directions for static rotor conditions. The effects of rotation on the uncoupled flapwise vibration of the blade and counterweight assemblies were evaluated for various rotor speeds up to 90 rpm. The theory, used in the vibration analysis codes, is based on a lumped mass formulation for the blade and counterweight assemblies. The codes are general so that other designs can be readily analyzed. The input for the codes is generally interactive to facilitate usage. The output of the codes is both tabular and graphical. Listings of the codes are provided. Predicted natural frequencies of the first several modes show reasonable agreement with experimental results. The analysis codes were originally developed on a DEC PDP 11/34 minicomputer and then downloaded and modified to run on an ITT XTRA personal computer. Studies conducted to evaluate the efficiency of running the programs on a personal computer as compared with the minicomputer indicated that, with the proper combination of hardware and software options, the efficiency of using a personal computer exceeds that of a minicomputer.

Experimental Analysis of Mast Lifting and Bending Forces on Vibration Patterns Before and After Pinion Reinstallation in an OH-58 Transmission Test Rig

NASA Technical Reports Server (NTRS)

Huff, Edward M.; Lewicki, David G.; Tumer, Irem Y.; Decker, Harry; Barszez, Eric; Zakrajsek, James J.; Norvig, Peter (Technical Monitor)

2000-01-01

As part of a collaborative research program between NASA Ames Research Center (ARC), NASA Glenn Research Center (GRC), and the US Army Laboratory, a series of experiments is being performed in GRC's 500 HP OH-58 Transmission Test Rig facility and ARC's AH-I Cobra and OH-58c helicopters. The findings reported in this paper were drawn from Phase-I of a two-phase test-rig experiment, and are focused on the vibration response of an undamaged pinion gear operating in the transmission test rig. To simulate actual flight conditions, the transmission system was run at three torque levels, as well as two mast lifting and two mast bending levels. The test rig was also subjected to disassembly and reassembly of the main pinion housing to simulate the effect of maintenance operations. An analysis of variance based on the total power of the spectral distribution indicates the relative effect of each experimental factor, including Wong interactions with torque. Reinstallation of the main pinion assembly is shown to introduce changes in the vibration signature, suggesting the possibility of a strong effect of maintenance on HUMS design and use. Based on these results, further research will be conducted to compare these vibration responses with actual OH58c helicopter transmission vibration patterns.

Prototyping a compact system for active vibration isolation using piezoelectric sensors and actuators.

PubMed

Shen, Hui; Wang, Chun; Li, Liufeng; Chen, Lisheng

2013-05-01

Being small in size and weight, piezoelectric transducers hold unique positions in vibration sensing and control. Here, we explore the possibility of building a compact vibration isolation system using piezoelectric sensors and actuators. The mechanical resonances of a piezoelectric actuator around a few kHz are suppressed by an order of magnitude via electrical damping, which improves the high-frequency response. Working with a strain gauge located on the piezoelectric actuator, an auxiliary control loop eliminates the drift associated with a large servo gain at dc. Following this approach, we design, optimize, and experimentally verify the loop responses using frequency domain analysis. The vibration isolation between 1 Hz and 200 Hz is achieved and the attenuation peaks at 60 near vibration frequency of 20 Hz. Restrictions and potentials for extending the isolation to lower vibration frequencies are discussed.

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.

Toughening Effect of Microscale Particles on the Tensile and Vibration Properties of S-Glass-Fiber-Reinforced Epoxy Composites

NASA Astrophysics Data System (ADS)

Erkliğ, A.; Bulut, M.; Fayzulla, B.

2018-03-01

The effect of borax, sewage sludge ash, silicon carbide, and perlite microparticles on the tensile, damping, and vibration characteristics of S-glass/epoxy composite laminates was examined Their damping and vibration properties were evaluated experimentally by using the dynamic modal analysis, identifying the response of the fundamental natural frequency to the type and weight content of the particulates. The results obtained showed that the introduction of specific amounts of such particulates into the matrix of S-glass/epoxy composite noticeably improved its mechanical properties.

Some space shuttle tile/strain-isolator-pad sinusoidal vibration tests

NASA Technical Reports Server (NTRS)

Miserentino, R.; Pinson, L. D.; Leadbetter, S. A.

1980-01-01

Vibration tests were performed on the tile/strain-isolator-pad system used as thermal protection for the space shuttle orbiter. Experimental data on normal and in-plane vibration response and damping properties are presented. Three test specimens exhibited shear type motion during failures that occurred in the tile near the tile/strain-isolator-pad bond-line. A dynamic instability is described which has large in-plane motion at a frequency one-half that of the nominal driving frequency. Analysis shows that this phenomenon is a parametric response.

Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-phenylprop-2-enoic anhydride based on density functional theory calculations.

PubMed

Sheena Mary, Y; Raju, K; Panicker, C Yohannan; Al-Saadi, Abdulaziz A; Thiemann, Thies; Van Alsenoy, Christian

2014-07-15

The conformational behavior and structural stability of (2E)-3-phenylprop-2-enoic anhydride were investigated by using density functional theory. Seventeen possible stable conformations of the title compound were determined and verified with their calculated vibrational frequencies being all positive. The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of (2E)-3-phenylprop-2-enoic anhydride have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of normal modes vibrations was done using GAR2PED program. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated first hyperpolarizability of the title compound is 12×10(-30) esu and is 92.31 times that of the standard NLO material urea and the title compound is an attractive object for future studies of nonlinear optical properties. MEP was performed by the DFT method and the predicted infrared intensities and Raman activities have also been reported. Copyright © 2014 Elsevier B.V. All rights reserved.

A contact-area model for rail-pads connections in 2-D simulations: sensitivity analysis of train-induced vibrations

NASA Astrophysics Data System (ADS)

Ferrara, R.; Leonardi, G.; Jourdan, F.

2013-09-01

A numerical model to predict train-induced vibrations is presented. The dynamic computation considers mutual interactions in vehicle/track coupled systems by means of a finite and discrete elements method. The rail defects and the case of out-of-round wheels are considered. The dynamic interaction between the wheel-sets and the rail is accomplished by using the non-linear Hertzian model with hysteresis damping. A sensitivity analysis is done to evaluate the variables affecting more the maintenance costs. The rail-sleeper contact is assumed extended to an area-defined contact zone, rather than a single-point assumption which fits better real case studies. Experimental validations show how prediction fits well experimental data.

NASTRAN nonlinear vibration analysis of beam and frame structures

NASA Technical Reports Server (NTRS)

Mei, C.; Rogers, J. L., Jr.

1975-01-01

A capability for the nonlinear vibration analysis of beam and frame structures suitable for use with NASTRAN level 15.5 is described. The nonlinearity considered is due to the presence of axial loads induced by longitudinal end restraints and lateral displacements that are large compared to the beam height. A brief discussion is included of the mathematical analysis and the geometrical stiffness matrix for a prismatic beam (BAR) element. Also included are a brief discussion of the equivalent linearization iterative process used to determine the nonlinear frequency, the required modifications to subroutines DBAR and XMPLBD of the NASTRAN code, and the appropriate vibration capability, four example problems are presented. Comparisons with existing experimental and analytical results show that excellent accuracy is achieved with NASTRAN in all cases.

Hybrid PD and effective multi-mode positive position feedback control for slewing and vibration suppression of a smart flexible manipulator

NASA Astrophysics Data System (ADS)

Lou, Jun-qiang; Wei, Yan-ding; Yang, Yi-ling; Xie, Feng-ran

2015-03-01

A hybrid control strategy for slewing and vibration suppression of a smart flexible manipulator is presented in this paper. It consists of a proportional derivative controller to realize motion control, and an effective multi-mode positive position feedback (EMPPF) controller to suppress the multi-mode vibration. Rather than treat each mode equally as the standard multi-mode PPF, the essence of the EMPPF is that control forces of different modes are applied according to the mode parameters of the respective modes, so the vibration modes with less vibration energy receive fewer control forces. Stability conditions for the close loop system are established through stability analysis. Optimal parameters of the EMPPF controller are obtained using the method of root locus analysis. The performance of the proposed strategy is demonstrated by simulation and experiments. Experimental results show that the first two vibration modes of the manipulator are effectively suppressed. The setting time of the setup descends approximately 55%, reaching 3.12 s from 5.67 s.

Comprehensive DFT study on molecular structures of Lewisites in support of the Chemical Weapons Convention

NASA Astrophysics Data System (ADS)

Saeidian, Hamid; Sahandi, Morteza

2015-11-01

The structure of all of Lewisite's stereoisomers has been examined by B3LYP/6-311++G(3df,3pd) calculations. The geometry analysis for trans Lewisite L1-1 shows that the calculated bond angles, bond distances and dipole moment have a satisfactory relation compared with experimental values. HOMO-LUMO analysis of Lewisites reveals that L1-2 and L3-7 have the maximum and minimum electrophilicity index, respectively. The calculated chemical shifts were compared with experimental data, showing a very good agreement both for 1H and 13C. The vibrational and Raman frequencies of Lewisites have been precisely assigned and theoretical data were compared with the experimental vibrations. The bonding trends and Mulliken and atomic polar tensor charge distribution in Lewisites can be explained by the Bent's rule and the donor-acceptor interaction, respectively.

Synthesis, spectral characterization and density functional theory exploration of 1-(quinolin-3-yl)piperidin-2-ol

NASA Astrophysics Data System (ADS)

Suresh, M.; Syed Ali Padusha, M.; Bharanidharan, S.; Saleem, H.; Dhandapani, A.; Manivarman, S.

2015-06-01

The experimental and theoretical vibrational frequencies of a newly synthesized compound, namely 1-(quinolin-3-yl)piperidin-2-ol (QPPO) are analyzed. The experimental FT-IR (4000-400 cm-1) and FT-Raman (4000-100 cm-1) of the molecule in solid phase have been recorded. The optimized molecular structure, vibrational assignments of QPPO have been investigated experimentally and theoretically using Gaussian03W software package. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The first order hyperpolarizability (β0) is calculated to find its character in non-linear optics. Gauge including atomic orbital (GIAO) method is used to calculate 1H NMR chemical shift calculations were carried out and compared with experimental data. The electronic properties like UV-Visible spectral analysis and HOMO-LUMO energies were reported. The energy gap shows that the charge transfer occurs within the molecule. Thermodynamic parameters of the title compound were calculated at various temperatures.

Testing accelerometer rectification error caused by multidimensional composite inputs with double turntable centrifuge.

PubMed

Guan, W; Meng, X F; Dong, X M

2014-12-01

Rectification error is a critical characteristic of inertial accelerometers. Accelerometers working in operational situations are stimulated by composite inputs, including constant acceleration and vibration, from multiple directions. However, traditional methods for evaluating rectification error only use one-dimensional vibration. In this paper, a double turntable centrifuge (DTC) was utilized to produce the constant acceleration and vibration simultaneously and we tested the rectification error due to the composite accelerations. At first, we deduced the expression of the rectification error with the output of the DTC and a static model of the single-axis pendulous accelerometer under test. Theoretical investigation and analysis were carried out in accordance with the rectification error model. Then a detailed experimental procedure and testing results were described. We measured the rectification error with various constant accelerations at different frequencies and amplitudes of the vibration. The experimental results showed the distinguished characteristics of the rectification error caused by the composite accelerations. The linear relation between the constant acceleration and the rectification error was proved. The experimental procedure and results presented in this context can be referenced for the investigation of the characteristics of accelerometer with multiple inputs.

A novel L-shaped linear ultrasonic motor operating in a single resonance mode

NASA Astrophysics Data System (ADS)

Zhang, Bailiang; Yao, Zhiyuan; Liu, Zhen; Li, Xiaoniu

2018-01-01

In this study, a large thrust linear ultrasonic motor using an L-shaped stator is described. The stator is constructed by two mutually perpendicular rectangular plate vibrators, one of which is mounted in parallel with the slider to make the motor structure to be more compact. The symmetric and antisymmetric modes of the stator based on the first order bending vibration of two vibrators are adopted, in which each resonance mode is assigned to drive the slider in one direction. The placement of piezoelectric ceramics in a stator could be determined by finite element analysis, and the influence of slots in the head block on the vibration amplitudes of driving foot was studied as well. Three types of prototypes (non-slotted, dual-slot, and single-slot) were fabricated and experimentally investigated. Experimental results demonstrated that the prototype with one slot exhibited the best mechanical output performance. The maximum loads under the excitation of symmetric mode and antisymmetric mode were 65 and 90 N, respectively.

Vibrational studies on (E)-1-((pyridine-2-yl)methylene)semicarbazide using experimental and theoretical method

NASA Astrophysics Data System (ADS)

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

2015-08-01

The (E)-1-((pyridine-2-yl)methylene)semicarbazide (PMSC) was synthesized. The experimental and theoretical study on molecular structure and vibrational spectra were carried out. The FT-IR (400-4000 cm-1), FT-Raman (50-3500 cm-1) and UV-Vis (200-500 nm) spectra of PMSC were recorded. The geometric structure, conformational analysis, vibrational wavenumbers of PMSC in the ground state have been calculated using B3LYP method of 6-311++G(d,p) basis set. The complete vibrational assignments were made on the basis of TED, calculated by SQM method. The Non-linear optical activity was measured by means of first order hyperpolarizability calculation and π-electrons of conjugative bond in the molecule. The intra-molecular charge transfer, mode hyperconjugative interaction and molecular stabilization energies were calculated. The band gap energies between occupied and unoccupied molecular orbitals were analyzed; it proposes lesser band gap with more reactivity. To understand the electronic properties of this molecule the Mulliken charges were also calculated.

A nonlinear vibration isolator achieving high-static-low-dynamic stiffness and tunable anti-resonance frequency band

NASA Astrophysics Data System (ADS)

Sun, Xiuting; Jing, Xingjian

2016-12-01

This study investigates theoretically and experimentally a vibration isolator constructed by an n-layer Scissor-Like Structure (SLS), focusing on the analysis and design of nonlinear stiffness and damping characteristics for advantageous isolation performance in both orthogonal directions. With the mathematical modeling, the influence incurred by different structural parameters on system isolation performance is studied. It is shown that, (a) nonlinear high-static-low-dynamic stiffness and damping characteristics can be seen such that the system can achieve good isolation performance in both directions, (b) an anti-resonance frequency band exists due to the coupling effect between the linear and nonlinear stiffness in the two orthogonal directions within the structure, and (c) all these performances are designable with several structural parameters. The advantages of the proposed system are shown through comparisons with an existing quasi-zero-stiffness vibration isolator (QZS-VI) and a traditional mass-spring-damper vibration isolator (MSD-VI), and further validated by experimental results.

A data driven control method for structure vibration suppression

NASA Astrophysics Data System (ADS)

Xie, Yangmin; Wang, Chao; Shi, Hang; Shi, Junwei

2018-02-01

High radio-frequency space applications have motivated continuous research on vibration suppression of large space structures both in academia and industry. This paper introduces a novel data driven control method to suppress vibrations of flexible structures and experimentally validates the suppression performance. Unlike model-based control approaches, the data driven control method designs a controller directly from the input-output test data of the structure, without requiring parametric dynamics and hence free of system modeling. It utilizes the discrete frequency response via spectral analysis technique and formulates a non-convex optimization problem to obtain optimized controller parameters with a predefined controller structure. Such approach is then experimentally applied on an end-driving flexible beam-mass structure. The experiment results show that the presented method can achieve competitive disturbance rejections compared to a model-based mixed sensitivity controller under the same design criterion but with much less orders and design efforts, demonstrating the proposed data driven control is an effective approach for vibration suppression of flexible structures.

Computational analysis of blood clot dissolution using a vibrating catheter tip.

PubMed

Lee, Jeong Hyun; Oh, Jin Sun; Yoon, Bye Ri; Choi, Seung Hong; Rhee, Kyehan; Jho, Jae Young; Han, Moon Hee

2012-04-01

We developed a novel concept of endovascular thrombolysis that employs a vibrating electroactive polymer actuator. In order to predict the efficacy of thrombolysis using the developed vibrating actuator, enzyme (plasminogen activator) perfusion into a clot was analyzed by solving flow fields and species transport equations considering the fluid structure interaction. In vitro thrombolysis experiments were also performed. Computational results showed that plasminogen activator perfusion into a clot was enhanced by actuator vibration at frequencies of 1 and 5 Hz. Plasminogen activator perfusion was affected by the actuator oscillation frequencies and amplitudes that were determined by electromechanical characteristics of a polymer actuator. Computed plasminogen activator perfused volumes were compared with experimentally measured dissolved clot volumes. The computed plasminogen activator perfusion volumes with threshold concentrations of 16% of the initial plasminogen activator concentration agreed well with the in vitro experimental data. This study showed the effectiveness of actuator oscillation on thrombolysis and the validity of the computational plasminogen activator perfusion model for predicting thrombolysis in complex flow fields induced by an oscillating actuator.

A novel L-shaped linear ultrasonic motor operating in a single resonance mode.

PubMed

Zhang, Bailiang; Yao, Zhiyuan; Liu, Zhen; Li, Xiaoniu

2018-01-01

In this study, a large thrust linear ultrasonic motor using an L-shaped stator is described. The stator is constructed by two mutually perpendicular rectangular plate vibrators, one of which is mounted in parallel with the slider to make the motor structure to be more compact. The symmetric and antisymmetric modes of the stator based on the first order bending vibration of two vibrators are adopted, in which each resonance mode is assigned to drive the slider in one direction. The placement of piezoelectric ceramics in a stator could be determined by finite element analysis, and the influence of slots in the head block on the vibration amplitudes of driving foot was studied as well. Three types of prototypes (non-slotted, dual-slot, and single-slot) were fabricated and experimentally investigated. Experimental results demonstrated that the prototype with one slot exhibited the best mechanical output performance. The maximum loads under the excitation of symmetric mode and antisymmetric mode were 65 and 90 N, respectively.

Dynamics of pulsed expansion of polyatomic gas cloud: Internal-translational energy transfer contribution

NASA Astrophysics Data System (ADS)

Morozov, A. A.

2007-08-01

Polyatomic gas cloud expansion under pulsed laser evaporation is studied on the basis of one-dimensional direct Monte Carlo simulation. The effect of rotational-translational (RT) and vibrational-translational (VT) energy transfer on dynamics of the cloud expansion is considered. Efficiency of VT energy transfer dependence on the amount of evaporated matter is discussed. To analyze VT energy transfer impact, the number of collisions per molecule during the expansion is calculated. The data are generally in good agreement with available analytical and numerical predictions. Dependencies of the effective number of vibrational degrees of freedom on the number of vibrationally inelastic collisions are obtained and generalized. The importance of the consideration of energy transfer from the internal degrees of freedom to the translational ones is illustrated by an example of pulsed laser evaporation of polytetrafluoroethylene (PTFE). Based on the obtained regularities, analysis of experimental data on pulsed laser evaporation of aniline is performed. The calculated aniline vibrational temperature correlates well with the experimentally measured one.

Low-temperature protein dynamics: a simulation analysis of interprotein vibrations and the boson peak at 150 k.

PubMed

Kurkal-Siebert, Vandana; Smith, Jeremy C

2006-02-22

An understanding of low-frequency, collective protein dynamics at low temperatures can furnish valuable information on functional protein energy landscapes, on the origins of the protein glass transition and on protein-protein interactions. Here, molecular dynamics (MD) simulations and normal-mode analyses are performed on various models of crystalline myoglobin in order to characterize intra- and interprotein vibrations at 150 K. Principal component analysis of the MD trajectories indicates that the Boson peak, a broad peak in the dynamic structure factor centered at about approximately 2-2.5 meV, originates from approximately 10(2) collective, harmonic vibrations. An accurate description of the environment is found to be essential in reproducing the experimental Boson peak form and position. At lower energies other strong peaks are found in the calculated dynamic structure factor. Characterization of these peaks shows that they arise from harmonic vibrations of proteins relative to each other. These vibrations are likely to furnish valuable information on the physical nature of protein-protein interactions.

Principal Components Analysis of Triaxial Vibration Data From Helicopter Transmissions

NASA Technical Reports Server (NTRS)

Tumer, Irem Y.; Huff, Edward M.

2001-01-01

Research on the nature of the vibration data collected from helicopter transmissions during flight experiments has led to several crucial observations believed to be responsible for the high rates of false alarms and missed detections in aircraft vibration monitoring systems. This work focuses on one such finding, namely, the need to consider additional sources of information about system vibrations. In this light, helicopter transmission vibration data, collected using triaxial accelerometers, were explored in three different directions, analyzed for content, and then combined using Principal Components Analysis (PCA) to analyze changes in directionality. In this paper, the PCA transformation is applied to 176 test conditions/data sets collected from an OH58C helicopter to derive the overall experiment-wide covariance matrix and its principal eigenvectors. The experiment-wide eigenvectors. are then projected onto the individual test conditions to evaluate changes and similarities in their directionality based on the various experimental factors. The paper will present the foundations of the proposed approach, addressing the question of whether experiment-wide eigenvectors accurately model the vibration modes in individual test conditions. The results will further determine the value of using directionality and triaxial accelerometers for vibration monitoring and anomaly detection.

Two methods for modeling vibrations of planetary gearboxes including faults: Comparison and validation

NASA Astrophysics Data System (ADS)

Parra, J.; Vicuña, Cristián Molina

2017-08-01

Planetary gearboxes are important components of many industrial applications. Vibration analysis can increase their lifetime and prevent expensive repair and safety concerns. However, an effective analysis is only possible if the vibration features of planetary gearboxes are properly understood. In this paper, models are used to study the frequency content of planetary gearbox vibrations under non-fault and different fault conditions. Two different models are considered: phenomenological model, which is an analytical-mathematical formulation based on observation, and lumped-parameter model, which is based on the solution of the equations of motion of the system. Results of both models are not directly comparable, because the phenomenological model provides the vibration on a fixed radial direction, such as the measurements of the vibration sensor mounted on the outer part of the ring gear. On the other hand, the lumped-parameter model provides the vibrations on the basis of a rotating reference frame fixed to the carrier. To overcome this situation, a function to decompose the lumped-parameter model solutions to a fixed reference frame is presented. Finally, comparisons of results from both model perspectives and experimental measurements are presented.

The Influence of Tractor-Seat Height above the Ground on Lateral Vibrations

PubMed Central

Gomez-Gil, Jaime; Gomez-Gil, Francisco Javier; Martin-de-Leon, Rebeca

2014-01-01

Farmers experience whole-body vibrations when they drive tractors. Among the various factors that influence the vibrations to which the driver is exposed are terrain roughness, tractor speed, tire type and pressure, rear axle width, and tractor seat height above the ground. In this paper the influence of tractor seat height above the ground on the lateral vibrations to which the tractor driver is exposed is studied by means of a geometrical and an experimental analysis. Both analyses show that: (i) lateral vibrations experienced by a tractor driver increase linearly with tractor-seat height above the ground; (ii) lateral vibrations to which the tractor driver is exposed can equal or exceed vertical vibrations; (iii) in medium-size tractors, a feasible 30 cm reduction in the height of the tractor seat, which represents only 15% of its current height, will reduce the lateral vibrations by around 20%; and (iv) vertical vibrations are scarcely influenced by tractor-seat height above the ground. The results suggest that manufacturers could increase the comfort of tractors by lowering tractor-seat height above the ground, which will reduce lateral vibrations. PMID:25340448

The influence of tractor-seat height above the ground on lateral vibrations.

PubMed

Gomez-Gil, Jaime; Gomez-Gil, Francisco Javier; Martin-de-Leon, Rebeca

2014-10-22

Farmers experience whole-body vibrations when they drive tractors. Among the various factors that influence the vibrations to which the driver is exposed are terrain roughness, tractor speed, tire type and pressure, rear axle width, and tractor seat height above the ground. In this paper the influence of tractor seat height above the ground on the lateral vibrations to which the tractor driver is exposed is studied by means of a geometrical and an experimental analysis. Both analyses show that: (i) lateral vibrations experienced by a tractor driver increase linearly with tractor-seat height above the ground; (ii) lateral vibrations to which the tractor driver is exposed can equal or exceed vertical vibrations; (iii) in medium-size tractors, a feasible 30 cm reduction in the height of the tractor seat, which represents only 15% of its current height, will reduce the lateral vibrations by around 20%; and (iv) vertical vibrations are scarcely influenced by tractor-seat height above the ground. The results suggest that manufacturers could increase the comfort of tractors by lowering tractor-seat height above the ground, which will reduce lateral vibrations.

Effect of low-frequency mechanical vibration on orthodontic tooth movement.

PubMed

Yadav, Sumit; Dobie, Thomas; Assefnia, Amir; Gupta, Himank; Kalajzic, Zana; Nanda, Ravindra

2015-09-01

Our objective was to investigate the effect of low-frequency mechanical vibration (LFMV) on the rate of tooth movement, bone volume fraction, tissue density, and the integrity of the periodontal ligament. Our null hypothesis was that there would be no difference in the amount of tooth movement between different values of LFMV. Sixty-four male CD1 mice, 12 weeks old, were used for orthodontic tooth movement. The mice were randomly divided into 2 groups: control groups (baseline; no spring + 5 Hz; no spring + 10 Hz; and no spring + 20 Hz) and experimental groups (spring + no vibration; spring + 5 Hz; spring + 10 Hz; and spring + 20 Hz). In the experimental groups, the first molars were moved mesially for 2 weeks using nickel-titanium coil springs delivering 10 g of force. In the control and experimental groups, LFMV was applied at 5, 10, or 20 Hz. Microfocus x-ray computed tomography analysis was used for tooth movement measurements, bone volume fraction, and tissue density. Additionally, immunostaining for sclerostin, tartrate-resistant acid phosphatase (TRAP) staining, and picrosirius red staining were used on the histologic sections. Simple descriptive statistics were used to summarize the data. Kruskal-Wallis tests were used to compare the outcomes across treatment groups. LFMV did not increase the rate of orthodontic tooth movement. Microfocus x-ray computed tomography analysis showed increases in bone volume fractions and tissue densities with applications of LFMV. Sclerostin expression was decreased with 10 and 20 Hz vibrations in both the control and experimental groups. Additionally, the picrosirius staining showed that LFMV helped in maintaining the thickness and integrity of collagen fibers in the periodontal ligament. There was no significant increase in tooth movement by applying LFMV when compared with the control groups (spring + no vibration). Copyright © 2015 American Association of Orthodontists. Published by Elsevier Inc. All rights reserved.

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.

Terahertz spectroscopy and solid-state density functional theory calculation of anthracene: Effect of dispersion force on the vibrational modes

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

Zhang, Feng; Tominaga, Keisuke, E-mail: atmyh@ntu.edu.tw, E-mail: tominaga@kobe-u.ca.jp, E-mail: junichi.nishizawa@hanken.jp; Hayashi, Michitoshi, E-mail: atmyh@ntu.edu.tw, E-mail: tominaga@kobe-u.ca.jp, E-mail: junichi.nishizawa@hanken.jp

2014-05-07

The phonon modes of molecular crystals in the terahertz frequency region often feature delicately coupled inter- and intra-molecular vibrations. Recent advances in density functional theory such as DFT-D{sup *} have enabled accurate frequency calculation. However, the nature of normal modes has not been quantitatively discussed against experimental criteria such as isotope shift (IS) and correlation field splitting (CFS). Here, we report an analytical mode-decoupling method that allows for the decomposition of a normal mode of interest into intermolecular translation, libration, and intramolecular vibrational motions. We show an application of this method using the crystalline anthracene system as an example. Themore » relationship between the experimentally obtained IS and the IS obtained by PBE-D{sup *} simulation indicates that two distinctive regions exist. Region I is associated with a pure intermolecular translation, whereas region II features coupled intramolecular vibrations that are further coupled by a weak intermolecular translation. We find that the PBE-D{sup *} data show excellent agreement with the experimental data in terms of IS and CFS in region II; however, PBE-D{sup *} produces significant deviations in IS in region I where strong coupling between inter- and intra-molecular vibrations contributes to normal modes. The result of this analysis is expected to facilitate future improvement of DFT-D{sup *}.« less

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.

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.

Spreading of a granular droplet.

PubMed

Sánchez, Iván; Raynaud, Franck; Lanuza, José; Andreotti, Bruno; Clément, Eric; Aranson, Igor S

2007-12-01

The influence of controlled vibrations on the granular rheology is investigated in a specifically designed experiment in which a granular film spreads under the action of horizontal vibrations. A nonlinear diffusion equation is derived theoretically that describes the evolution of the deposit shape. A self-similar parabolic shape (the "granular droplet") and a spreading dynamics are predicted that both agree quantitatively with the experimental results. The theoretical analysis is used to extract effective friction coefficients between the base and the granular layer under sustained and controlled vibrations. A shear thickening regime characteristic of dense granular flows is evidenced at low vibration energy, both for glass beads and natural sand. Conversely, shear thinning is observed at high agitation.

Spreading of a granular droplet

NASA Astrophysics Data System (ADS)

Clement, Eric; Sanchez, Ivan; Raynaud, Franck; Lanuza, Jose; Andreotti, Bruno; Aranson, Igor

2008-03-01

The influence of controlled vibrations on the granular rheology is investigated in a specifically designed experiment in which a granular film spreads under the action of horizontal vibrations. A nonlinear diffusion equation is derived theoretically that describes the evolution of the deposit shape. A self-similar parabolic shape (the``granular droplet'') and a spreading dynamics are predicted that both agree quantitatively with the experimental results. The theoretical analysis is used to extract effective friction coefficients between the base and the granular layer under sustained and controlled vibrations. A shear thickening regime characteristic of dense granular flows is evidenced at low vibration energy, both for glass beads and natural sand. Conversely, shear thinning is observed at high agitation.

Spreading of a granular droplet

NASA Astrophysics Data System (ADS)

Sánchez, Iván; Raynaud, Franck; Lanuza, José; Andreotti, Bruno; Clément, Eric; Aranson, Igor S.

2007-12-01

The influence of controlled vibrations on the granular rheology is investigated in a specifically designed experiment in which a granular film spreads under the action of horizontal vibrations. A nonlinear diffusion equation is derived theoretically that describes the evolution of the deposit shape. A self-similar parabolic shape (the“granular droplet”) and a spreading dynamics are predicted that both agree quantitatively with the experimental results. The theoretical analysis is used to extract effective friction coefficients between the base and the granular layer under sustained and controlled vibrations. A shear thickening regime characteristic of dense granular flows is evidenced at low vibration energy, both for glass beads and natural sand. Conversely, shear thinning is observed at high agitation.

Modal Vibration Analysis of Large Castings

NASA Technical Reports Server (NTRS)

Werlink, Rudolph J.; Margasahayam, Ravi N.

2009-01-01

The art of experimental modal vibration analysis (MVA) has been extended to apply to large castings. This extension was made to enable the use of experimental MVA as a relatively inexpensive, simple means of assessing the internal structural integrity of tread shoes of crawler transporters used to move spacecraft to the launch pad at Kennedy Space Center. Each tread shoe is made from cast iron and weighs about a ton (has a mass .907 kg). The present extended version of experimental MVA could also be applied to other large castings. It could be especially useful to manufacturers as a means of rapidly discriminating against large castings that contain unacceptably large concentrations of internal defects. The use of experimental MVA to assess structural integrity is not new. What are new here are those aspects of the extension of experimental MVA that pertain to the application of MVA to objects so massive that it may not be practical or cost effective to mount them in special test fixtures that impose special test boundary conditions to test them in place under normal conditions of use.

Fatigue Analysis of Overhead Sign and Signal Structures

DOT National Transportation Integrated Search

1994-05-01

This report documents methods of fatigue analysis for overhead sign and signal structures. The main purpose of this report is to combine pertinent wind loading and vibration theory, fatigue damage theory, and experimental data into a useable fatigue ...

Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of a biomolecule: 5-Hydroxymethyluracil.

PubMed

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

2014-06-05

In the present work, the experimental and theoretical vibrational spectra of 5-hydroxymethyluracil were investigated. The FT-IR (4000-400cm(-1)) spectrum of the molecule in the solid phase was recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared intensities of the title molecule in the ground state were calculated using density functional B3LYP and M06-2X methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data, and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 5-hydroxymethyluracil molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on its vibrational frequencies. It was observed that the NH stretching modes shifted to lower frequencies, while its in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular NH⋯O hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented. Copyright © 2014 Elsevier B.V. All rights reserved.

Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of 4-chlorobenzothioamide

NASA Astrophysics Data System (ADS)

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

2013-09-01

In the present work, the experimental and theoretical vibrational spectra of 4-chlorobenzothioamide were investigated. The FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of 4-chlorobenzothioamide in the solid phase were recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared and Raman intensities of the title molecule in the ground state were calculated using ab initio Hartree-Fock and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 4-chlorobenzothioamide was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while the in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯S hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

Bi-spectrum based-EMD applied to the non-stationary vibration signals for bearing faults diagnosis.

PubMed

Saidi, Lotfi; Ali, Jaouher Ben; Fnaiech, Farhat

2014-09-01

Empirical mode decomposition (EMD) has been widely applied to analyze vibration signals behavior for bearing failures detection. Vibration signals are almost always non-stationary since bearings are inherently dynamic (e.g., speed and load condition change over time). By using EMD, the complicated non-stationary vibration signal is decomposed into a number of stationary intrinsic mode functions (IMFs) based on the local characteristic time scale of the signal. Bi-spectrum, a third-order statistic, helps to identify phase coupling effects, the bi-spectrum is theoretically zero for Gaussian noise and it is flat for non-Gaussian white noise, consequently the bi-spectrum analysis is insensitive to random noise, which are useful for detecting faults in induction machines. Utilizing the advantages of EMD and bi-spectrum, this article proposes a joint method for detecting such faults, called bi-spectrum based EMD (BSEMD). First, original vibration signals collected from accelerometers are decomposed by EMD and a set of IMFs is produced. Then, the IMF signals are analyzed via bi-spectrum to detect outer race bearing defects. The procedure is illustrated with the experimental bearing vibration data. The experimental results show that BSEMD techniques can effectively diagnosis bearing failures. Copyright © 2014 ISA. Published by Elsevier Ltd. All rights reserved.

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.

Extended analysis of the high resolution FTIR spectrum of 32S16O2 in the region of the ν2 band: Line positions, strengths, and pressure broadening widths

NASA Astrophysics Data System (ADS)

Ulenikov, O. N.; Bekhtereva, E. S.; Gromova, O. V.; Quack, M.; Mellau, G. Ch.; Sydow, C.; Bauerecker, S.

2018-05-01

The high resolution infrared spectra of sulfur dioxide (32S16O2) were recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer (Zürich prototype ZP2001) in combination with a Ge:Cu detector and analyzed in the ν2 fundamental band region (400-650 cm-1 , ν0 ˜ = 517.8725691(77) cm-1). More than 4200 transitions were assigned in the experimental spectra to the ν2 band (the maximum values of the quantum numbers are Jmax. = 96 and Kamax. = 25). The subsequent weighted fit of experimentally assigned transitions was made with the Watson Hamiltonian. The 148 highly accurate MW transitions known from the literature have been also taken into account in the fit, resulting in a set of 33 parameters which reproduces the initial 1295 infrared ro-vibrational energy values from more than 4200 experimental line positions with a root mean square deviation drms = 1.5 ×10-4 cm-1. An analysis of 992 experimental ro-vibrational line intensities of the ν2 band was made, and a set of four effective dipole moment parameters was obtained which reproduces the initial experimental line intensities with a relative drms = 5.7 % . The half-widths of 146 ro-vibrational lines (Jmax. = 53 and Kamax. = 20) were analyzed from the multi-spectrum fit, and self-pressure broadening coefficients were determined.

Vibrational studies of Thyroxine hormone: Comparative study with quantum chemical calculations

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Devi, Th. Gomti

2017-11-01

The FTIR and Raman techniques have been used to record spectra of Thyroxine. The stable geometrical parameters and vibrational wave numbers were calculated based on potential energy distribution (PED) using vibrational energy distribution analysis (VEDA) program. The vibrational energies are assigned to monomer, chain dimer and cyclic dimers of this molecule using the basis set B3LYP/LANL2DZ. The computational scaled frequencies are in good agreements with the experimental results. The study is extended to calculate the HOMO-LUMO energy gap, Molecular Electrostatic Potential (MEP) surface, hardness (η), chemical potential (μ), Global electrophilicity index (ω) and different thermo dynamical properties of Thyroxine in different states. The calculated HOMO-LUMO energies show the charge transfer occurs within the molecule. The calculated Natural bond orbital (NBO) analysis confirms the presence of intra-molecular charge transfer as well as the hydrogen bonding interaction.

Fault detection of gearbox using time-frequency method

NASA Astrophysics Data System (ADS)

Widodo, A.; Satrijo, Dj.; Prahasto, T.; Haryanto, I.

2017-04-01

This research deals with fault detection and diagnosis of gearbox by using vibration signature. In this work, fault detection and diagnosis are approached by employing time-frequency method, and then the results are compared with cepstrum analysis. Experimental work has been conducted for data acquisition of vibration signal thru self-designed gearbox test rig. This test-rig is able to demonstrate normal and faulty gearbox i.e., wears and tooth breakage. Three accelerometers were used for vibration signal acquisition from gearbox, and optical tachometer was used for shaft rotation speed measurement. The results show that frequency domain analysis using fast-fourier transform was less sensitive to wears and tooth breakage condition. However, the method of short-time fourier transform was able to monitor the faults in gearbox. Wavelet Transform (WT) method also showed good performance in gearbox fault detection using vibration signal after employing time synchronous averaging (TSA).

Molecular relaxation processes of 2-bromopropane in solutions from IR ν(C-Br) band shape analysis

NASA Astrophysics Data System (ADS)

Bratu, I.; Grecu, R.; Constantinescu, R.; Iliescu, T.

1998-03-01

The infrared (C-Br) stretching band profile of 2-bromopropane in pure liquid and in solution was studied. The frequency shifts, described by the Buckingham equation, account for the influence of the polarity and polarizability of the solvents. To evaluate the importance of the last term in the Buckingham equation, which describes the mutual influence of these two effects, a linear multidimensional regression analysis was done. The correlation factor increased when the cross term was considered. The concentration dependence of the FWHH (full width at half height) can be related to the vibrational relaxation processes, among them vibrational dephasing being the most important. More information about mechanisms responsible for the vibrational bandshape can be obtained from the correlation function Φ( t). As a result of modelling the experimental CF with Kubo-Rothschild's model, the modulation of the vibrational frequencies is found to be of intermediate type.

Design, analysis, and testing of a flexure-based vibration-assisted polishing device

NASA Astrophysics Data System (ADS)

Gu, Yan; Zhou, Yan; Lin, Jieqiong; Lu, Mingming; Zhang, Chenglong; Chen, Xiuyuan

2018-05-01

A vibration-assisted polishing device (VAPD) composed of leaf-spring and right-circular flexure hinges is proposed with the aim of realizing vibration-assisted machining along elliptical trajectories. To design the structure, energy methods and the finite-element method are used to calculate the performance of the proposed VAPD. An improved bacterial foraging optimization algorithm is used to optimize the structural parameters. In addition, the performance of the VAPD is tested experimentally. The experimental results indicate that the maximum strokes of the two directional mechanisms operating along the Z1 and Z2 directions are 29.5 μm and 29.3 μm, respectively, and the maximum motion resolutions are 10.05 nm and 10.01 nm, respectively. The maximum working bandwidth is 1,879 Hz, and the device has a good step response.

Local vibrations in disordered solids studied via single-molecule spectroscopy: Comparison with neutron, nuclear, Raman scattering, and photon echo data

NASA Astrophysics Data System (ADS)

Vainer, Yu. G.; Naumov, A. V.; Kador, L.

2008-06-01

The energy spectrum of low-frequency vibrational modes (LFMs) in three disordered organic solids—amorphous polyisobutylene (PIB), toluene and deuterated toluene glasses, weakly doped with fluorescent chromophore molecules of tetra-tert-butylterrylene (TBT) has been measured via single-molecule (SM) spectroscopy. Analysis of the individual temperature dependences of linewidths of single TBT molecules allowed us to determine the values of the vibrational mode frequencies and the SM-LFM coupling constants for vibrations in the local environment of the molecules. The measured LFM spectra were compared with the “Boson peak” as measured in pure PIB by inelastic neutron scattering, in pure toluene glass by low-frequency Raman scattering, in doped toluene glass by nuclear inelastic scattering, and with photon echo data. The comparative analysis revealed close agreement between the spectra of the local vibrations as measured in the present study and the literature data of the Boson peak in PIB and toluene. The analysis has also the important result that weak doping of the disordered matrices with nonpolar probe molecules whose chemical composition is similar to that of the matrix molecules does not influence the observed vibrational dynamics markedly. The experimental data displaying temporal stability on the time scale of a few hours of vibrational excitation parameters in local surroundings was obtained for the first time both for polymer and molecular glass.

Vibration fatigue using modal decomposition

NASA Astrophysics Data System (ADS)

Mršnik, Matjaž; Slavič, Janko; Boltežar, Miha

2018-01-01

Vibration-fatigue analysis deals with the material fatigue of flexible structures operating close to natural frequencies. Based on the uniaxial stress response, calculated in the frequency domain, the high-cycle fatigue model using the S-N curve material data and the Palmgren-Miner hypothesis of damage accumulation is applied. The multiaxial criterion is used to obtain the equivalent uniaxial stress response followed by the spectral moment approach to the cycle-amplitude probability density estimation. The vibration-fatigue analysis relates the fatigue analysis in the frequency domain to the structural dynamics. However, once the stress response within a node is obtained, the physical model of the structure dictating that response is discarded and does not propagate through the fatigue-analysis procedure. The structural model can be used to evaluate how specific dynamic properties (e.g., damping, modal shapes) affect the damage intensity. A new approach based on modal decomposition is presented in this research that directly links the fatigue-damage intensity with the dynamic properties of the system. It thus offers a valuable insight into how different modes of vibration contribute to the total damage to the material. A numerical study was performed showing good agreement between results obtained using the newly presented approach with those obtained using the classical method, especially with regards to the distribution of damage intensity and critical point location. The presented approach also offers orders of magnitude faster calculation in comparison with the conventional procedure. Furthermore, it can be applied in a straightforward way to strain experimental modal analysis results, taking advantage of experimentally measured strains.

Analysis of the vibration environment induced on spacecraft components by hypervelocity impact

NASA Astrophysics Data System (ADS)

Pavarin, Daniele

2009-06-01

This paper reports the result achieved within the study ``Spacecraft Disturbances from Hypervelocity Impact'', performed by CISAS and Thales-Alenia Space Italia under European Space Agency contract. The research project investigated the perturbations produced on spacecraft internal components as a consequence of hypervelocity impacts of micrometeoroids and orbital debris on the external walls of the vehicle. Objective of the study was: (i) to set-up a general numerical /experimental procedure to investigate the vibration induced by hypervelocity impact, (ii) to analyze the GOCE mission in order to asses whether the vibration environment induce by the impact of orbital debris and micrometeoroids could jeopardize the mission. The research project was conducted both experimentally and numerically, performing a large number of impact tests on GOCE-like structural configurations and extrapolating the experimental results via numerical simulations based on hydrocode calculations, finite element and statistical energy analysis. As a result, a database was established which correlates the impact conditions in the experimental range (0.6 to 2.3 mm projectiles at 2.5 to 5 km/s) with the shock spectra on selected locations on various types of structural models.The main out coming of the study are: (i) a wide database reporting acceleration values on a wide range of impact condition, (ii) a general numerical methodology to investigate disturbances induced by space debris and micrometeoroids on general satellite structures.

Static and free-vibrational response of semi-circular graphite-epoxy frames with thin-walled open sections

NASA Technical Reports Server (NTRS)

Collins, J. Scott; Johnson, Eric R.

1989-01-01

Experiments were conducted to measure the three-dimensional static and free vibrational response of two graphite-epoxy, thin-walled, open section frames. The frames are semi-circular with a radius of three feet, and one specimen has an I cross section and the other has a channel cross section. The flexibility influence coefficients were measured in static tests for loads applied at midspan with the ends of the specimens clamped. Natural frequencies and modes were determined from vibrational tests for free and clamped end conditions. The experimental data is used to evaluate a new finite element which was developed specifically for the analysis of curved, thin-walled structures. The formulation of the element is based on a Vlasov-type, thin-walled, curved beam theory. The predictions from the finite element program generally correlated well with the experimental data for the symmetric I-specimen. Discrepancies in some of the data were found to be due to flexibility in the clamped end conditions. With respect to the data for the channel specimen, the correlation was less satisfactory. The finite element analysis predicted the out-of-plane response of the channel specimen reasonably well, but large discrepancies occurred between the predicted in-plane response and the experimental data. The analysis predicted a much more compliant in-plane response than was observed in the experiments.

Vibration Signature Analysis of a Faulted Gear Transmission System

NASA Technical Reports Server (NTRS)

Choy, F. K.; Huang, S.; Zakrajsek, J. J.; Handschuh, R. F.; Townsend, D. P.

1994-01-01

A comprehensive procedure in predicting faults in gear transmission systems under normal operating conditions is presented. Experimental data was obtained from a spiral bevel gear fatigue test rig at NASA Lewis Research Center. Time synchronous averaged vibration data was recorded throughout the test as the fault progressed from a small single pit to severe pitting over several teeth, and finally tooth fracture. A numerical procedure based on the Winger-Ville distribution was used to examine the time averaged vibration data. Results from the Wigner-Ville procedure are compared to results from a variety of signal analysis techniques which include time domain analysis methods and frequency analysis methods. Using photographs of the gear tooth at various stages of damage, the limitations and accuracy of the various techniques are compared and discussed. Conclusions are drawn from the comparison of the different approaches as well as the applicability of the Wigner-Ville method in predicting gear faults.

Vibrational analysis of α-cyanohydroxycinnamic acid

NASA Astrophysics Data System (ADS)

Mojica, Elmer-Rico E.; Vedad, Jayson; Desamero, Ruel Z. B.

2015-08-01

In the present study, a comparative Raman vibrational analysis of alpha-cyano-4-hydroxycinnamic acid (4CHCA) and its derivative, alpha-cyano-3-hydroxycinnamic acid (3CHCA), was performed. The Raman spectra of the 4CHCA and 3CHCA in solid form were obtained and analyzed to determine differences between the two structurally similar derivatives. For comparison, the CHCA derivatives cyanocinnamic acid (CCA) and coumaric acid (CA) were also studied. The plausible vibrational assignments were made and matched with those obtained theoretically using density functional theory (DFT) based method employing a 6-31 g basis set. The computational wavenumbers obtained were in good agreement with the observed experimental results. This was the first reported Raman study of CCA, 3CHCA and 4CHCA.

Hydroelastic vibration analysis of partially liquid-filled shells using a series representation of the liquid

NASA Technical Reports Server (NTRS)

Housner, J. M.; Herr, R. W.; Sewall, J. L.

1980-01-01

A series representation of the oscillatory behavior of incompressible nonviscous liquids contained in partially filled elastic tanks is presented. Each term is selected on the basis of hydroelastic vibrations in circular cylindrical tanks. Using a complementary energy principle, the superposition of terms is made to approximately satisfy the liquid-tank interface compatibility. This analysis is applied to the gravity sloshing and hydroelastic vibrations of liquids in hemispherical tanks and in a typical elastic aerospace propellant tank. With only a few series terms retained, the results correlate very well with existing analytical results, NASTRAN-generated analytical results, and experimental test results. Hence, although each term is based on a cylindrical tank geometry, the superposition can be successfully applied to noncylindrical tanks.

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.

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.

Segregation simulation of binary granular matter under horizontal pendulum vibrations

NASA Astrophysics Data System (ADS)

Ma, Xuedong; Zhang, Yanbing; Ran, Heli; Zhang, Qingying

2016-08-01

Segregation of binary granular matter with different densities under horizontal pendulum vibrations was investigated through numerical simulation using a 3D discrete element method (DEM). The particle segregation mechanism was theoretically analyzed using gap filling, momentum and kinetic energy. The effect of vibrator geometry on granular segregation was determined using the Lacey mixing index. This study shows that dynamic changes in particle gaps under periodic horizontal pendulum vibrations create a premise for particle segregation. The momentum of heavy particles is higher than that of light particles, which causes heavy particles to sink and light particles to float. With the same horizontal vibration parameters, segregation efficiency and stability, which are affected by the vibrator with a cylindrical convex geometry, are superior to that of the original vibrator and the vibrator with a cross-bar structure. Moreover, vibrator geometry influences the segregation speed of granular matter. Simulation results of granular segregation by using the DEM are consistent with the final experimental results, thereby confirming the accuracy of the simulation results and the reliability of the analysis.

Critical evaluation of measured rotational-vibrational transitions of four sulphur isotopologues of S16O2

NASA Astrophysics Data System (ADS)

Tóbiás, Roland; Furtenbacher, Tibor; Császár, Attila G.; Naumenko, Olga V.; Tennyson, Jonathan; Flaud, Jean-Marie; Kumar, Praveen; Poirier, Bill

2018-03-01

A critical evaluation and validation of the complete set of previously published experimental rotational-vibrational line positions is reported for the four stable sulphur isotopologues of the semirigid SO2 molecule - i.e., 32S16O2, 33S16O2, 34S16O2, and 36S16O2. The experimentally measured, assigned, and labeled transitions are collated from 43 sources. The 32S16O2, 33S16O2, 34S16O2, and 36S16O2 datasets contain 40,269, 15,628, 31,080, and 31 lines, respectively. Of the datasets collated, only the extremely limited 36S16O2 dataset is not subjected to a detailed analysis. As part of a detailed analysis of the experimental spectroscopic networks corresponding to the ground electronic states of the 32S16O2, 33S16O2, and 34S16O2 isotopologues, the MARVEL (Measured Active Rotational-Vibrational Energy Levels) procedure is used to determine the rovibrational energy levels. The rovibrational levels and their vibrational parent and asymmetric-top quantum numbers are compared to ones obtained from accurate variational nuclear-motion computations as well as to results of carefully designed effective Hamiltonian models. The rovibrational energy levels of the three isotopologues having the same labels are also compared against each other to ensure self-consistency. This careful, multifaceted analysis gives rise to 15,130, 5852, and 10,893 validated rovibrational energy levels, with a typical accuracy of a few 0.0001 cm-1 , for 32S16O2, 33S16O2, and 34S16O2, respectively. The extensive list of validated experimental lines and empirical (MARVEL) energy levels of the S16O2 isotopologues studied are deposited in the Supplementary Material of this article, as well as in the distributed information system ReSpecTh (http://respecth.hu).

An experimental and theoretical study of molecular structure and vibrational spectra of 2-methylphenyl boronic acid by density functional theory calculations

NASA Astrophysics Data System (ADS)

Hiremath, Sudhir M.; Hiremath, C. S.; Khemalapure, S. S.; Patil, N. R.

2018-05-01

This paper reports the experimental and theoretical study on the structure and vibrations of 2-Methylphenyl boronic acid (2MPBA). The different spectroscopic techniques such as FT-IR (4000-400 cm-1) and FT-Raman (4000-50 cm-1) of the title molecule in the solid phase were recorded. The geometry of the molecule was fully optimized using density functional theory (DFT) (B3LYP) with 6-311++G(d, p) basis set calculations. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. Vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. The calculated wavenumbers showed the best agreement with the experimental results. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

Effect of experimentally reduced distal sensation on postural response to hip abductor/ankle evertor muscle vibration.

PubMed

Glasser, S; Collings, R; Paton, J; Marsden, J

2015-07-01

This study assessed whether postural responses induced by vibratory perturbations of the hip abductors and ankle evertors, were modified when distal tactile sensation was experimentally reduced through cooling. Sixteen healthy subjects were investigated pre and post cooling. Subjects stood with their eyes closed with a stance width of 4 cm. A 2s vibratory stimulus was applied to the left or right hip abductor or ankle evertor muscle. The order of the site and side of the stimulation was randomised. The postural response to hip abductor and ankle evertor vibration was recorded using 3D motion analysis (Codamotion, Leicestershire). Medio-lateral centre of pressure motion was simultaneously recorded during quiet standing via a force plate (Kistler, UK). Pre-cooling people responded to unilateral ankle vibration with an ipsilateral translation and tilt of the pelvis, and an ipsilateral tilt of the trunk. People responded to unilateral hip vibration with a contralateral translation and tilt of the pelvis, and an ipsilateral tilt of the trunk. Following an experimental reduction in distal tactile sensation there was a significant reduction in the amplitude of pelvic tilt in response to ankle vibration (F(6.2)=P<0.05) and a significant increase in amplitude of pelvic tilt in response to hip vibration (F(5.2)=P<0.05). This suggests that the sensitivity to artificial stimulation of hip proprioception increases with distal cooling, possibly indicating a change in the gain/weighting placed upon sensory information from the hips. Copyright © 2015 Elsevier B.V. All rights reserved.

Modeling and analysis of a negative stiffness magnetic suspension vibration isolator with experimental investigations.

PubMed

Zhu, Yu; Li, Qiang; Xu, Dengfeng; Hu, Chuxiong; Zhang, Ming

2012-09-01

This paper presents a negative stiffness magnetic suspension vibration isolator (NSMSVI) using magnetic spring and rubber ligaments. The positive stiffness is obtained by repulsive magnetic spring while the negative stiffness is gained by rubber ligaments. In order to study the vibration isolation performance of the NSMSVI, an analytical expression of the vertical stretch force of the rubber ligament is constructed. Experiments are carried out, which demonstrates that the analytical expression is effective. Then an analytical expression of the vertical stiffness of the rubber ligament is deduced by the derivative of the stretch force of the rubber ligament with respect to the displacement of the inner magnetic ring. Furthermore, the parametric study of the magnetic spring and rubber ligament are carried out. As a case study, the size dimensions of the magnetic spring and rubber ligament are determined. Finally, an NSMSVI table was built to verify the vibration isolation performance of the NSMSVI. The transmissibility curves of the NSMSVI are subsequently calculated and tested by instruments. The experimental results reveal that there is a good consistency between the measured transmissibility and the calculated ones, which proves that the proposed NSMSVI is effective and can realize low-frequency vibration isolation.

Vibration energy harvesting based monitoring of an operational bridge undergoing forced vibration and train passage

NASA Astrophysics Data System (ADS)

Cahill, Paul; Hazra, Budhaditya; Karoumi, Raid; Mathewson, Alan; Pakrashi, Vikram

2018-06-01

The application of energy harvesting technology for monitoring civil infrastructure is a bourgeoning topic of interest. The ability of kinetic energy harvesters to scavenge ambient vibration energy can be useful for large civil infrastructure under operational conditions, particularly for bridge structures. The experimental integration of such harvesters with full scale structures and the subsequent use of the harvested energy directly for the purposes of structural health monitoring shows promise. This paper presents the first experimental deployment of piezoelectric vibration energy harvesting devices for monitoring a full-scale bridge undergoing forced dynamic vibrations under operational conditions using energy harvesting signatures against time. The calibration of the harvesters is presented, along with details of the host bridge structure and the dynamic assessment procedures. The measured responses of the harvesters from the tests are presented and the use the harvesters for the purposes of structural health monitoring (SHM) is investigated using empirical mode decomposition analysis, following a bespoke data cleaning approach. Finally, the use of sequential Karhunen Loeve transforms to detect train passages during the dynamic assessment is presented. This study is expected to further develop interest in energy-harvesting based monitoring of large infrastructure for both research and commercial purposes.

Shape Memory Alloys for Vibration Isolation and Damping of Large-Scale Space Structures

DTIC Science & Technology

2010-08-04

Portugal (2007) Figure 24 – Comparison of martensitic SMA with steel in sine upsweep 3.2.2.4 Dwell Test Comparison with Sine Sweep Results...International Conference on Experimental Vibration Analysis for Civil Engineering Structures (EVACES), Porto, Portugal (2007) † Lammering, Rolf...a unique jump in amplitude during a sine sweep if sufficient pre- stretch is applied. These results were significant, but investigation of more

Dynamic characteristics of a vibrating beam with periodic variation in bending stiffness

NASA Technical Reports Server (NTRS)

Townsend, John S.

1987-01-01

A detailed dynamic analysis is performed of a vibrating beam with bending stiffness periodic in the spatial coordinate. The effects of system parameters on beam response are explored with a perturbation expansion technique. It is found that periodic stiffness acts to modulate the modal displacements from the characteristic shape of a simple sine wave. The results are verified by a finite element solution and through experimental testing.

Finite element analysis of damped vibrations of laminated composite plates

NASA Astrophysics Data System (ADS)

Hu, Baogang

1992-11-01

Damped free vibrations of composite laminates are subjected to macromechanical analysis. Two models are developed: a viscoelastic damping model and a specific damping capacity model. The important symmetry property of the damping matrix is retained in both models. A modified modal strain energy method is proposed for evaluating modal damping in the viscoelastic model using a real (instead of a complex) eigenvalue problem solution. Numerical studies of multidegree of freedom systems are conducted to illustrate the improved accuracy of the method compared to the modal strain energy method. The experimental data reported in the literature for damped free vibrations in both polymer matrix and metal matrix composites were used in finite element analysis to test and compare the damping models. The natural frequencies and modal damping were obtained using both the viscoelastic and specific models. Results from both models are in satisfactory agreement with experimental data. Both models were found to be reasonably accurate for systems with low damping. Parametric studies were conducted to examine the effects on damping of the side to thickness ratio, the principal moduli ratio, the total number of layers, the ply angle, and the boundary conditions.

PDB-NMA of a protein homodimer reproduces distinct experimental motility asymmetry.

PubMed

Tirion, Monique M; Ben-Avraham, Daniel

2018-01-16

We have extended our analytically derived PDB-NMA formulation, Atomic Torsional Modal Analysis or ATMAN (Tirion and ben-Avraham 2015 Phys. Rev. E 91 032712), to include protein dimers using mixed internal and Cartesian coordinates. A test case on a 1.3 [Formula: see text] resolution model of a small homodimer, ActVA-ORF6, consisting of two 112-residue subunits identically folded in a compact 50 [Formula: see text] sphere, reproduces the distinct experimental Debye-Waller motility asymmetry for the two chains, demonstrating that structure sensitively selects vibrational signatures. The vibrational analysis of this PDB entry, together with biochemical and crystallographic data, demonstrates the cooperative nature of the dimeric interaction of the two subunits and suggests a mechanical model for subunit interconversion during the catalytic cycle.

Structural-acoustic coupling in aircraft fuselage structures

NASA Technical Reports Server (NTRS)

Mathur, Gopal P.; Simpson, Myles A.

1992-01-01

Results of analytical and experimental investigations of structural-acoustic coupling phenomenon in an aircraft fuselage are described. The structural and acoustic cavity modes of DC-9 fuselage were determined using a finite element approach to vibration analysis. Predicted structural and acoustic dispersion curves were used to determine possible occurrences of structural-acoustic coupling for the fuselage. An aft section of DC-9 aircraft fuselage, housed in an anechoic chamber, was used for experimental investigations. The test fuselage was excited by a shaker and vibration response and interior sound field were measured using accelerometer and microphone arrays. The wavenumber-frequency structural and cavity response maps were generated from the measured data. Analysis and interpretation of the spatial plots and wavenumber maps provided the required information on modal characteristics, fuselage response and structural-acoustic coupling.

PDB-NMA of a protein homodimer reproduces distinct experimental motility asymmetry

NASA Astrophysics Data System (ADS)

Tirion, Monique M.; ben-Avraham, Daniel

2018-03-01

We have extended our analytically derived PDB-NMA formulation, Atomic Torsional Modal Analysis or ATMAN (Tirion and ben-Avraham 2015 Phys. Rev. E 91 032712), to include protein dimers using mixed internal and Cartesian coordinates. A test case on a 1.3 {\\mathringA} resolution model of a small homodimer, ActVA-ORF6, consisting of two 112-residue subunits identically folded in a compact 50 {\\mathringA} sphere, reproduces the distinct experimental Debye-Waller motility asymmetry for the two chains, demonstrating that structure sensitively selects vibrational signatures. The vibrational analysis of this PDB entry, together with biochemical and crystallographic data, demonstrates the cooperative nature of the dimeric interaction of the two subunits and suggests a mechanical model for subunit interconversion during the catalytic cycle.

Equations of Motion for the g-LIMIT Microgravity Vibration Isolation System

NASA Technical Reports Server (NTRS)

Kim, Y. K.; Whorton, M. S.

2001-01-01

A desirable microgravity environment for experimental science payloads may require an active vibration isolation control system. A vibration isolation system named g-LIMIT (GLovebox Integrated Microgravity Isolation Technology) is being developed by NASA Marshall Space Flight Center to support microgravity science experiments using the microgravity science glovebox. In this technical memorandum, the full six-degree-of-freedom nonlinear equations of motion for g-LIMIT are derived. Although the motivation for this model development is control design and analysis of g-LIMIT, the equations are derived for a general configuration and may be used for other isolation systems as well.

Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethylcyclopropene . VI: Application of observed trends to stannyl derivatives

NASA Astrophysics Data System (ADS)

Panchenko, Yu. N.; De Maré, G. R.; Abramenkov, A. V.; Baird, M. S.; Tverezovsky, V. V.; Nizovtsev, A. V.; Bolesov, I. G.

2004-09-01

The effects of substitution of X=C by Si or Ge in X(CH 3) 3 moieties attached to the formal double bond of 3,3-dimethylcyclopropene are examined. Regularities in observed trends of vibrational frequencies implicating the moieties containing the X atom, as the X atomic mass is increased, are extrapolated to X=Sn. The results of this extrapolation made it possible to assign the known experimental vibrational frequencies of 3,3-dimethyl-1-(trimethylstannyl)cyclopropene and 3,3-dimethyl-1,2-bis(trimethylstannyl)cyclopropene.

Parametric and experimental analysis using a power flow approach

NASA Technical Reports Server (NTRS)

Cuschieri, J. M.

1988-01-01

Having defined and developed a structural power flow approach for the analysis of structure-borne transmission of structural vibrations, the technique is used to perform an analysis of the influence of structural parameters on the transmitted energy. As a base for comparison, the parametric analysis is first performed using a Statistical Energy Analysis approach and the results compared with those obtained using the power flow approach. The advantages of using structural power flow are thus demonstrated by comparing the type of results obtained by the two methods. Additionally, to demonstrate the advantages of using the power flow method and to show that the power flow results represent a direct physical parameter that can be measured on a typical structure, an experimental investigation of structural power flow is also presented. Results are presented for an L-shaped beam for which an analytical solution has already been obtained. Furthermore, the various methods available to measure vibrational power flow are compared to investigate the advantages and disadvantages of each method.

Analysis of the Effects of Surface Pitting and Wear on the Vibrations of a Gear Transmission System

NASA Technical Reports Server (NTRS)

Choy, F. K.; Polyshchuk, V.; Zakrajsek, J. J.; Handschuh, R. F.; Townsend, D. P.

1994-01-01

A comprehensive procedure to simulate and analyze the vibrations in a gear transmission system with surface pitting, 'wear' and partial tooth fracture of the gear teeth is presented. An analytical model was developed where the effects of surface pitting and wear of the gear tooth were simulated by phase and magnitude changes in the gear mesh stiffness. Changes in the gear mesh stiffness were incorporated into each gear-shaft model during the global dynamic simulation of the system. The overall dynamics of the system were evaluated by solving for the transient dynamics of each shaft system simultaneously with the vibration of the gearbox structure. In order to reduce the number of degrees-of-freedom in the system, a modal synthesis procedure was used in the global transient dynamic analysis of the overall transmission system. An FFT procedure was used to transform the averaged time signal into the frequency domain for signature analysis. In addition, the Wigner-Ville distribution was also introduced to examine the gear vibration in the joint time frequency domain for vibration pattern recognition. Experimental results obtained from a gear fatigue test rig at NASA Lewis Research Center were used to evaluate the analytical model.

Segmentation of a Vibro-Shock Cantilever-Type Piezoelectric Energy Harvester Operating in Higher Transverse Vibration Modes

PubMed Central

Zizys, Darius; Gaidys, Rimvydas; Dauksevicius, Rolanas; Ostasevicius, Vytautas; Daniulaitis, Vytautas

2015-01-01

The piezoelectric transduction mechanism is a common vibration-to-electric energy harvesting approach. Piezoelectric energy harvesters are typically mounted on a vibrating host structure, whereby alternating voltage output is generated by a dynamic strain field. A design target in this case is to match the natural frequency of the harvester to the ambient excitation frequency for the device to operate in resonance mode, thus significantly increasing vibration amplitudes and, as a result, energy output. Other fundamental vibration modes have strain nodes, where the dynamic strain field changes sign in the direction of the cantilever length. The paper reports on a dimensionless numerical transient analysis of a cantilever of a constant cross-section and an optimally-shaped cantilever with the objective to accurately predict the position of a strain node. Total effective strain produced by both cantilevers segmented at the strain node is calculated via transient analysis and compared to the strain output produced by the cantilevers segmented at strain nodes obtained from modal analysis, demonstrating a 7% increase in energy output. Theoretical results were experimentally verified by using open-circuit voltage values measured for the cantilevers segmented at optimal and suboptimal segmentation lines. PMID:26703623

Segmentation of a Vibro-Shock Cantilever-Type Piezoelectric Energy Harvester Operating in Higher Transverse Vibration Modes.

PubMed

Zizys, Darius; Gaidys, Rimvydas; Dauksevicius, Rolanas; Ostasevicius, Vytautas; Daniulaitis, Vytautas

2015-12-23

The piezoelectric transduction mechanism is a common vibration-to-electric energy harvesting approach. Piezoelectric energy harvesters are typically mounted on a vibrating host structure, whereby alternating voltage output is generated by a dynamic strain field. A design target in this case is to match the natural frequency of the harvester to the ambient excitation frequency for the device to operate in resonance mode, thus significantly increasing vibration amplitudes and, as a result, energy output. Other fundamental vibration modes have strain nodes, where the dynamic strain field changes sign in the direction of the cantilever length. The paper reports on a dimensionless numerical transient analysis of a cantilever of a constant cross-section and an optimally-shaped cantilever with the objective to accurately predict the position of a strain node. Total effective strain produced by both cantilevers segmented at the strain node is calculated via transient analysis and compared to the strain output produced by the cantilevers segmented at strain nodes obtained from modal analysis, demonstrating a 7% increase in energy output. Theoretical results were experimentally verified by using open-circuit voltage values measured for the cantilevers segmented at optimal and suboptimal segmentation lines.

Safranin-O dye in the ground state. A study by density functional theory, Raman, SERS and infrared spectroscopy

NASA Astrophysics Data System (ADS)

Lofrumento, C.; Arci, F.; Carlesi, S.; Ricci, M.; Castellucci, E.; Becucci, M.

2015-02-01

The analysis of ground state structural and vibrational properties of Safranin-O is presented. The experimental results, obtained by FTIR, Raman and SERS spectroscopy, are discussed in comparison to the results of DFT calculations carried out at the B3LYP/6-311 + G(d,p) level of theory. The calculated spectra reproduce quite satisfactorily the experimental data. The calculated Safranin-O equilibrium structure and the assignment of the vibrational spectra are reported as well. From the changes between Raman and SERS spectra a model is presented for the interaction of Safranin-O with silver nanoparticles.

Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques

NASA Astrophysics Data System (ADS)

Sebastian, S.; Sylvestre, S.; Jayabharathi, J.; Ayyapan, S.; Amalanathan, M.; Oudayakumar, K.; Herman, Ignatius A.

2015-02-01

In this work we analyzed the vibrational spectra of 3,5-dinitrosalicylic acid (3,5DNSA) molecule. The total energy of eight possible conformers can be calculated by Density Functional Theory with 6-31G(d,p) as basis set to find the most stable conformer. Computational result identify the most stable conformer of 3,5DNSA is C6. The assignments of the vibrational spectra have been carried out by computing Total Energy Distribution (TED). The molecular geometry, second order perturbation energies and Electron Density (ED) transfer from filled lone pairs of Lewis base to unfilled Lewis acid sites for 3,5-DNSA molecular analyzed on the basis of Natural Bond Orbital (NBO) analysis. The formation of inter and intramolecular hydrogen bonding between sbnd OH and sbnd COOH group gave the evidence for the formation of dimer formation for 3,5-DNSA molecule. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra.

Synthesis, structural and vibrational investigation on 2-phenyl-N-(pyrazin-2-yl)acetamide combining XRD diffraction, FT-IR and NMR spectroscopies with DFT calculations.

PubMed

Lukose, Jilu; Yohannan Panicker, C; Nayak, Prakash S; Narayana, B; Sarojini, B K; Van Alsenoy, C; Al-Saadi, Abdulaziz A

2015-01-25

The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2-phenyl-N-(pyrazin-2-yl)acetamide have been investigated experimentally and theoretically using Gaussian09 software package. The title compound was optimized by using the HF/6-31G(6D,7F) and B3LYP/6-31G(6D,7F) calculations. The geometrical parameters are in agreement with the XRD data. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. Gauge-including atomic orbital (1)H-NMR chemical shifts calculations were carried out and compared with experimental data. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. Molecular electrostatic potential was performed by the DFT method. First hyperpolarizability is calculated in order to find its role in non linear optics. From the XRD data, in the crystal, molecules are held together by strong C-H⋯O and N-H⋯O intermolecular interactions. Copyright © 2014 Elsevier B.V. All rights reserved.

Using Separable Nonnegative Matrix Factorization Techniques for the Analysis of Time-Resolved Raman Spectra.

PubMed

Luce, Robert; Hildebrandt, Peter; Kuhlmann, Uwe; Liesen, Jörg

2016-09-01

The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for determining both the component spectra and the rate constants simultaneously from a series of vibrational spectra. It is based on an algorithm for nonnegative matrix factorization that is applied to the experimental data set following a few pre-processing steps. As a prerequisite for physically unambiguous solutions, each component spectrum must include one vibrational band that does not significantly interfere with the vibrational bands of other species. The approach is applied to synthetic "experimental" spectra derived from model systems comprising a set of species with component spectra differing with respect to their degree of spectral interferences and signal-to-noise ratios. In each case, the species involved are connected via monomolecular reaction pathways. The potential and limitations of the approach for recovering the respective rate constants and component spectra are discussed. © The Author(s) 2016.

Analysis and numerical modelling of eddy current damper for vibration problems

NASA Astrophysics Data System (ADS)

Irazu, L.; Elejabarrieta, M. J.

2018-07-01

This work discusses a contactless eddy current damper, which is used to attenuate structural vibration. Eddy currents can remove energy from dynamic systems without any contact and, thus, without adding mass or modifying the rigidity of the structure. An experimental modal analysis of a cantilever beam in the absence of and under a partial magnetic field is conducted in the bandwidth of 01 kHz. The results show that the eddy current phenomenon can attenuate the vibration of the entire structure without modifying the natural frequencies or the mode shapes of the structure itself. In this study, a new inverse method to numerically determine the dynamic properties of the contactless eddy current damper is proposed. The proposed inverse method and the eddy current model based on a lineal viscous force are validated by a practical application. The numerically obtained transfer function correlates with the experimental one, thus showing good agreement in the entire bandwidth of 01 kHz. The proposed method provides an easy and quick tool to model and predict the dynamic behaviour of the contactless eddy current damper, thereby avoiding the use of complex analytical models.

Proceedings of the NASTRAN (Tradename) Users’ Colloquium (17th) Held in San Antonio, Texas on 24-28 April 1989

DTIC Science & Technology

1989-03-01

statistical energy analysis , the finite clement method, and the power flow method. Experimental solutions are the most common in the literature. The authors of...to the added weights and inertias of the transducers attached to an experimental structure. Statistical energy analysis (SEA) is a computational method...Analysis and Diagnosis," Journal of Sound and Vibration, Vol. 115, No. 3, pp. 405-422 (1987). 8. Lyon, R.L., Statistical Energy Analysis of Dynamical Systems

Multilayer-MCTDH approach to the energy transfer dynamics in the LH2 antenna complex

NASA Astrophysics Data System (ADS)

Shibl, Mohamed F.; Schulze, Jan; Al-Marri, Mohammed J.; Kühn, Oliver

2017-09-01

The multilayer multiconfiguration time-dependent Hartree method is used to study the coupled exciton-vibrational dynamics in a high-dimensional nonameric model of the LH2 antenna complex of purple bacteria. The exciton-vibrational coupling is parametrized within the Huang-Rhys model according to phonon and intramolecular vibrational modes derived from an experimental bacteriochlorophyll spectral density. In contrast to reduced density matrix approaches, the Schrödinger equation is solved explicitly, giving access to the full wave function. This facilitates an unbiased analysis in terms of the coupled dynamics of excitonic and vibrational degrees of freedom. For the present system, we identify spectator modes for the B800 to B800 transfer and we find a non-additive effect of phonon and intramolecular vibrational modes on the B800 to B850 exciton transfer.

Monomeric and dimeric structures, electronic properties and vibrational spectra of azelaic acid by HF and B3LYP methods

NASA Astrophysics Data System (ADS)

Kumar, Amarendra; Narayan, Vijay; Prasad, Onkar; Sinha, Leena

2012-08-01

Quantum chemical calculations of energies, dipole moment, polarizability, hyperpolarizability and vibrational wavenumbers of Azelaic acid (AZA) were carried out by using ab initio HF and B3LYP methods with 6-311++G(d,p) basis set. Hydrogen-bonded dimer of AZA, optimized by counterpoise correction, has also been studied by HF and B3LYP at the 6-311++G(d,p) level and the effects of molecular association through Osbnd H⋯O hydrogen bonding have been discussed. A complete vibrational analysis of AZA has been performed and assignments are made on the basis of potential energy distribution. The comparisons and assignments of the vibrational frequencies indicate that the experimental spectra also correspond acceptably with those of theoretically simulated spectra except the hydrogen-bonded coupled infrared vibrations.

Passive damping concepts for tubular beams with partial rotational and translational end restraints

NASA Technical Reports Server (NTRS)

Razzaq, Zia; Muyundo, David K.

1991-01-01

The main objectives of the study are: (1) identification of potential passive damping concepts for slender tubular structural members with rotational and translational end springs under natural and forced-free vibrations; (2) evaluation of damping efficiencies of the various damping concepts; and (3) evaluation of the suitability of a theoretical finite difference analysis by comparison to the experimental results for the case of natural vibrations. Only member flexural an translation motion is considered. The natural vibration study is conducted on the seven damping concepts and for only one specific initial deflection. The most suitable of the seven dampers is further investigated under forced-free vibrations. In addition only one set of end springs is used for all of the experiments. The results show that passive damping provides a possible approach to structural vibration reduction.

Experimental and Computational Analysis of Modes in a Partially Constrained Plate

DTIC Science & Technology

2004-03-01

way to quantify a structure. One technique utilizing an energy method is the Statistical Energy Analysis (SEA). The SEA process involves regarding...B.R. Mace. “ Statistical Energy Analysis of Two Edge- Coupled Rectangular Plates: Ensemble Averages,” Journal of Sound and Vibration, 193(4): 793-822

Harmonic Balance Computations of Fan Aeroelastic Stability

NASA Technical Reports Server (NTRS)

Bakhle, Milind A.; Reddy, T. S. R.

2010-01-01

A harmonic balance (HB) aeroelastic analysis, which has been recently developed, was used to determine the aeroelastic stability (flutter) characteristics of an experimental fan. To assess the numerical accuracy of this HB aeroelastic analysis, a time-domain aeroelastic analysis was also used to determine the aeroelastic stability characteristics of the same fan. Both of these three-dimensional analysis codes model the unsteady flowfield due to blade vibrations using the Reynolds-averaged Navier-Stokes (RANS) equations. In the HB analysis, the unsteady flow equations are converted to a HB form and solved using a pseudo-time marching method. In the time-domain analysis, the unsteady flow equations are solved using an implicit time-marching approach. Steady and unsteady computations for two vibration modes were carried out at two rotational speeds: 100 percent (design) and 70 percent (part-speed). The steady and unsteady results obtained from the two analysis methods compare well, thus verifying the recently developed HB aeroelastic analysis. Based on the results, the experimental fan was found to have no aeroelastic instability (flutter) at the conditions examined in this study.

The Shock and Vibration Digest. Volume 1, Number 12, December 1969.

DTIC Science & Technology

Contents: Reviews of meetings; Short courses; Abstracts from the current literature (analysis and design methods, excitation, phenomenology, experimentation, components, systems); Book reviews; Calendar; Author index ; Subject index.

The biomolecule, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile: FT-IR, Laser-Raman spectra and DFT

NASA Astrophysics Data System (ADS)

Sert, Yusuf; El-Emam, Ali A.; Al-Deeb, Omar A.; Al-Turkistani, Abdulghafoor A.; Ucun, Fatih; Çırak, Çağrı

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential chemotherapeutic agent namely, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

FT-IR, Laser-Raman spectra and quantum chemical calculations of methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate-A DFT approach.

PubMed

Sert, Yusuf; Sreenivasa, S; Doğan, H; Manojkumar, K E; Suchetan, P A; Ucun, Fatih

2014-06-05

In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor and anti-inflammatory agent namely, methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate have been investigated. The experimental FT-IR (4000-400cm(-1)) and Laser-Raman spectra (4000-100cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

FT-IR, Laser-Raman spectra and quantum chemical calculations of methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate-A DFT approach

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Sreenivasa, S.; Doğan, H.; Manojkumar, K. E.; Suchetan, P. A.; Ucun, Fatih

2014-06-01

In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor and anti-inflammatory agent namely, methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate have been investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations.

Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethylcyclopropene II. 3,3-Dimethyl-1,2-bis(trimethylsilyl)cyclopropene

NASA Astrophysics Data System (ADS)

Panchenko, Yu. N.; De Maré, G. R.; Abramenkov, A. V.; Baird, M. S.; Tverezovsky, V. V.; Nizovtsev, A. V.; Bolesov, I. G.

2003-07-01

The IR and Raman spectra of 3,3-dimethyl-1,2-bis(trimethylsilyl)cyclopropene (I) (synthesised using standard procedures) were measured in the liquid phase. Total geometry optimisation was performed at the HF/6-31G* level. The HF/6-31G*//HF/6-31G* quantum mechanical force field (QMFF) was calculated and used to determine the theoretical fundamental vibrational frequencies, their predicted IR intensities, Raman activities, and Raman depolarisation ratios. Using Pulay's scaling method and the theoretical molecular geometry, the QMFF of I was scaled by a set of scaling factors used previously for 3,3-dimethyl-1,2-bis(tert-butyl)cyclopropene (17 scale factors for a 105-dimensional problem). The scaled QMFF obtained was used to solve the vibrational problem. The quantum mechanical values of the Raman activities were converted to differential Raman cross sections. The figures for the experimental and theoretical Raman and IR spectra are presented. Assignments of the experimental vibrational spectra of I are given. They take into account the calculated potential energy distribution and the correlation between the estimations of the experimental IR and Raman intensities and Raman depolarisation ratios and the corresponding theoretical values (including Raman cross sections) calculated using the unscaled QMFF.

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.

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.

Experimental investigation of nonlinear characteristics of a smart fluid damper

NASA Astrophysics Data System (ADS)

Rahman, Mahmudur; Ong, Zhi Chao; Chong, Wen Tong; Julai, Sabariah; Ahamed, Raju

2018-05-01

Smart fluids, known as smart material, are used to form controllable dampers in vibration control applications. Magnetorheological(MR) fluid damper is a well-known smart fluid damper which has a reputation to provide high damping force with low-power input. However, the force/velocity of the MR damper is significantly nonlinear and proper characteristic analysis are required to be studied for optimal implementation in structural vibration control. In this study, an experimental investigation is carried out to test the damping characteristics of MR damper. Dynamic testing is performed with a long-stroke MR damper model no RD-80410-1 from Lord corporation on a universal testing machine(UTM). The force responses of MR damper are measured under different stroke lengths, velocities and current inputs and their performances are analyzed. This study will play a key role to implement MR damper in many structural vibration control applications.

A theoretical and experimental study of wood planer noise and its control

NASA Technical Reports Server (NTRS)

Stewart, J. S.

1972-01-01

A combined analytical and experimental study of wood planer noise is made and the results applied to the development of practical noise control techniques. The dominant mechanisms of sound generation are identified and an analysis is presented which accurately predicts the governing levels of noise emission. Planing operations in which the length of the board is much greater than the width are considered. The dominant source of planer noise is identified as the board being surfaced, which is set into vibration by the impact of cutterhead knives. This is determined from studies made both in the laboratory and in the field concerning the effect of board width on the resulting noise, which indicate a six decibel increase in noise level for each doubling of board width. The theoretical development of a model for board vibration defines the vibrational field set up in the board and serves as a guide for cutterhead redesign.

Site-selective detection of vibrational modes of an iron atom in a trinuclear complex

NASA Astrophysics Data System (ADS)

Faus, Isabelle; Rackwitz, Sergej; Wolny, Juliusz A.; Banerjee, Atanu; Kelm, Harald; Krüger, Hans-Jörg; Schlage, Kai; Wille, Hans-Christian; Schünemann, Volker

2016-12-01

Nuclear inelastic scattering (NIS) experiments on the trinuclear complex [57Fe{L-N4(CH2Fc)2} (CH3CN)2](ClO4)2 have been performed. The octahedral iron ion in the complex was labelled with 57Fe and thereby exclusively the vibrational modes of this iron ion have been detected with NIS. The analysis of nuclear forward scattering (NFS) data yields a ferrous low-spin state for the 57Fe labelled iron ion. The simulation of the partial density of states (pDOS) for the octahedral low-spin iron(II) ion of the complex by density functional theory (DFT) calculations is in excellent agreement with the experimental pDOS of the complex determined from the NIS data obtained at 80 K. Thereby it was possible to assign almost each of the experimentally observed NIS bands to the corresponding molecular vibrational modes.

Raman bandshape analysis on CH and CSC stretching modes of dimethyl sulfoxide in liquid binary mixture: comparative study with quantum-chemical calculations.

PubMed

Upadhyay, Ganesh; Gomti Devi, Th

2014-12-10

The interacting nature of dimethyl sulfoxide (DMSO) in binary mixtures has been carried out on CH and CSC stretching modes of vibration using chloroform (CLF), chloroform-d (CLFd), acetonitrile (ACN) and acetonitrile-d3 (ACNd) solvents. Peak frequencies of both the stretching modes show blue shift with the increase in solvent concentration. Variation of Raman bandwidth with the solvent concentration was discussed using different mechanisms. Ab initio calculation for geometry optimization and vibrational wavenumber calculation have been performed on monomer and dimer structures of DMSO to explain the experimentally observed Raman spectra. Theoretically calculated values are found in good agreement with the experimental results. Vibrational and reorientational relaxation times have been studied corresponding to solvent concentrations to elucidate the interacting mechanisms of binary mixtures. Copyright © 2014 Elsevier B.V. All rights reserved.

Synthesis, structural characterization and theoretical studies of a new Schiff base 4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl) imino)methyl)phenol

NASA Astrophysics Data System (ADS)

Cuenú, Fernando; Londoño-Salazar, Jennifer; Torres, John Eduard; Abonia, Rodrigo; D'Vries, Richard F.

2018-01-01

4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl)imino)methyl)phenol (4-OHFPz) was synthesized and characterized by FT-IR, MS, NMR, and single-crystal X-ray diffraction. Optimization of molecular geometry, vibrational frequencies, and chemical shifts were calculated by using the methods of density functional theory (DFT) with B3LYP and B3PW91 as functionals and Hartree-Fock with 6-311G++(d,p) as basis set using the GAUSSIAN 09 program package. With the VEDA 4 software, the vibrational frequencies were assigned in terms of the potential energy distribution (PED). The equilibrium geometries calculated by all methods were compared with X-ray diffraction results, indicating that the theoretical results matches well with the experimental ones. The data obtained from the vibrational analysis and the calculated NMR are consistent with the experimental spectra.

Vibrational, electronic and quantum chemical studies of 1,2,4-benzenetricarboxylic-1,2-anhydride.

PubMed

Arjunan, V; Raj, Arushma; Subramanian, S; Mohan, S

2013-06-01

The FTIR and FT-Raman spectra of 1,2,4-benzenetricarboxylic-1,2-anhydride (BTCA) have been recorded in the range 4000-400 and 4000-100 cm(-1), respectively. The complete vibrational assignments and analysis of BTCA have been performed. More support on the experimental findings was added from the quantum chemical studies performed with DFT (B3LYP, MP2, B3PW91) method using 6-311++G(**), 6-31G(**) and cc-pVTZ basis sets. The structural parameters, energies, thermodynamic parameters, vibrational frequencies and the NBO charges of BTCA were determined by the DFT method. The (1)H and (13)C isotropic chemical shifts (δ ppm) of BTCA with respect to TMS were also calculated using the gauge independent atomic orbital (GIAO) method and compared with the experimental data. The delocalization energies of different types of interactions were determined. Copyright © 2013 Elsevier B.V. All rights reserved.

Experimental Studies on Dynamic Vibration Absorber using Shape Memory Alloy (NiTi) Springs

NASA Astrophysics Data System (ADS)

Kumar, V. Raj; Kumar, M. B. Bharathi Raj; Kumar, M. Senthil

2011-10-01

Shape memory alloy (SMA) springs have been used as actuators in many applications although their use in the vibration control area is very recent. Since shape memory alloys differ from conventional alloy materials in many ways, the traditional design approach for springs is not completely suitable for designing SMA springs. Some vibration control concepts utilizing unique characteristics of SMA's will be presented in this paper. A dynamic vibration absorber (DVA) using shape memory alloy (SMA) actuator is developed for attenuation of vibration in a cantilever beam. The design procedure of the DVA is presented. The system consists of a cantilever beam which is considered to generate the real-time vibration using shaker. A SMA spring is used with a mass attached to its end. The stiffness of the SMA spring is dynamically varied in such a way to attenuate the vibration. Both simulation and experimentation are carried out using PID controller. The experiments were carried out by interfacing the experimental setup with a computer using LabVIEW software, Data acquisition and control are implemented using a PCI data acquisition card. Standard PID controllers have been used to control the vibration of the beam. Experimental results are used to demonstrate the effectiveness of the controllers designed and the usefulness of the proposed test platform by exciting the structure at resonance. In experimental setup, an accelerometer is used to measure the vibration which is fed to computer and correspondingly the SMA spring is actuated to change its stiffness to control the vibration. The results obtained illustrate that the developed DVA using SMA actuator is very effective in reducing structural response and have great potential to be an active vibration control medium.

Experimental Studies on Dynamic Vibration Absorber using Shape Memory Alloy (NiTi) Springs

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

Kumar, V. Raj; Kumar, M. B. Bharathi Raj; Kumar, M. Senthil

2011-10-20

Shape memory alloy (SMA) springs have been used as actuators in many applications although their use in the vibration control area is very recent. Since shape memory alloys differ from conventional alloy materials in many ways, the traditional design approach for springs is not completely suitable for designing SMA springs. Some vibration control concepts utilizing unique characteristics of SMA's will be presented in this paper.A dynamic vibration absorber (DVA) using shape memory alloy (SMA) actuator is developed for attenuation of vibration in a cantilever beam. The design procedure of the DVA is presented. The system consists of a cantilever beammore » which is considered to generate the real-time vibration using shaker. A SMA spring is used with a mass attached to its end. The stiffness of the SMA spring is dynamically varied in such a way to attenuate the vibration. Both simulation and experimentation are carried out using PID controller. The experiments were carried out by interfacing the experimental setup with a computer using LabVIEW software, Data acquisition and control are implemented using a PCI data acquisition card. Standard PID controllers have been used to control the vibration of the beam. Experimental results are used to demonstrate the effectiveness of the controllers designed and the usefulness of the proposed test platform by exciting the structure at resonance. In experimental setup, an accelerometer is used to measure the vibration which is fed to computer and correspondingly the SMA spring is actuated to change its stiffness to control the vibration. The results obtained illustrate that the developed DVA using SMA actuator is very effective in reducing structural response and have great potential to be an active vibration control medium.« less

Analysis of dynamic properties for a composite laminated beam at intermediate strain rate

NASA Astrophysics Data System (ADS)

Lin, J. C.; Pendleton, R. L.; Dolan, D. F.

The dynamic mechanical behavior of a graphite epoxy composite laminate in flexural vibration has been investigated. The effects of fiber orientation and vibration frequency for both unidirectional tape and Kevlar fabric were studied both analytically and experimentally. Measurement of storage and loss moduli were presented for laminated double cantilever beams of fiber reinforced composite with frequency range from 8 to 1230 Hz (up to 5th mode).

Computing the modal mass from the state space model in combined experimental-operational modal analysis

NASA Astrophysics Data System (ADS)

Cara, Javier

2016-05-01

Modal parameters comprise natural frequencies, damping ratios, modal vectors and modal masses. In a theoretic framework, these parameters are the basis for the solution of vibration problems using the theory of modal superposition. In practice, they can be computed from input-output vibration data: the usual procedure is to estimate a mathematical model from the data and then to compute the modal parameters from the estimated model. The most popular models for input-output data are based on the frequency response function, but in recent years the state space model in the time domain has become popular among researchers and practitioners of modal analysis with experimental data. In this work, the equations to compute the modal parameters from the state space model when input and output data are available (like in combined experimental-operational modal analysis) are derived in detail using invariants of the state space model: the equations needed to compute natural frequencies, damping ratios and modal vectors are well known in the operational modal analysis framework, but the equation needed to compute the modal masses has not generated much interest in technical literature. These equations are applied to both a numerical simulation and an experimental study in the last part of the work.

Gesellschaft fuer angewandte Mathematik und Mechanik, Scientific Annual Meeting, Universitaet Stuttgart, Federal Republic of Germany, Apr. 13-17, 1987, Reports

NASA Astrophysics Data System (ADS)

Recent experimental, theoretical, and numerical investigations of problems in applied mechanics are discussed in reviews and reports. The fields covered include vibration and stability; the mechanics of elastic and plastic materials; fluid mechanics; the numerical treatment of differential equations; finite and boundary elements; optimization, decision theory, stochastics, and actuarial analysis; applied analysis and mathematical physics; and numerical analysis. Reviews are presented on mathematical applications of geometric-optics methods, biomechanics and implant technology, vibration theory in engineering, the stiffness and strength of damaged materials, and the existence of slow steady flows of viscoelastic fluids of integral type.

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.

Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Sangeetha, V.; Govindarajan, M.; Kanagathara, N.; Marchewka, M. K.; Gunasekaran, S.; Anbalagan, G.

Melaminium bis(trifluoroacetate) trihydrate (MTFA), an organic material has been synthesized and single crystals of MTFA have been grown by the slow solvent evaporation method at room temperature. X-ray powder diffraction analysis confirms that MTFA crystal belongs to the monoclinic system with space group P2/c. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets. The X-ray diffraction data have been compared with the data of optimized molecular structure. The theoretical results show that the crystal structure can be reproduced by optimized geometry and the vibrational frequencies show good agreement with the experimental values. The nuclear magnetic resonance (NMR) chemical shift of the molecule has been calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. HOMO-LUMO, and other related molecular and electronic properties are calculated. The Mulliken and NBO charges have also been calculated and interpreted.

Spectroscopic and structural properties of 2,2'-dipyridylamine and its palladium and platinum complexes

NASA Astrophysics Data System (ADS)

Yurdakul, Ş.; Bilkana, M. T.

2015-10-01

The structural features such as geometric parameters, vibration frequencies and intensities of the vibrational bands of 2,2'-dipyridylamine ligand (DPA), its palladium (Pd(DPA)Cl2) and platinum (Pt(DPA)Cl2) complexes were studied by the density functional theory (DFT). The calculations were carried out by DFT / B3LYP method with 6-311++G(d,p) and LANL2DZ basis sets. All vibrational frequencies assigned in detail with the help of total energy distribution analysis (TED). Optimized geometric bond lengths and bond angles were compared with experimental X-ray data. Using DPA, K2PtCl4, and Na2PdCl4, the synthesized complex structures were characterized by the combination of elemental analysis, FT-IR (mid and far IR) and Raman spectroscopy.

Experimental and theoretical studies on the structural, spectroscopic and hydrogen bonding on 4-nitro-n-(2,4-dinitrophenyl) benzenamine

NASA Astrophysics Data System (ADS)

Subhapriya, G.; Kalyanaraman, S.; Jeyachandran, M.; Ragavendran, V.; Krishnakumar, V.

2018-04-01

Synthesized 4-nitro-N-(2,4-dinitrophenyl) benzenamine (NDPBA) molecule was confirmed applying the tool of NMR. Theoretical prediction addressed the NMR chemical shifts and correlated well with the experimental data. The molecule subjected to theoretical DFT at 6-311++G** level unraveled the spectroscopic and structural properties of the NDPBA molecule. Moreover the structural features proved the occurrence of intramolecular Nsbnd H· · O hydrogen bonding in the molecule which was further confirmed with the help of Frontier molecular orbital analysis. Vibrational spectroscopic characterization through FT-IR and Raman experimentally and theoretically gave an account for the vibrational properties. An illustration of the topology of the molecule theoretically helped also in finding the hydrogen bonding energy.

Optimal active vibration absorber: Design and experimental results

NASA Technical Reports Server (NTRS)

Lee-Glauser, Gina; Juang, Jer-Nan; Sulla, Jeffrey L.

1992-01-01

An optimal active vibration absorber can provide guaranteed closed-loop stability and control for large flexible space structures with collocated sensors/actuators. The active vibration absorber is a second-order dynamic system which is designed to suppress any unwanted structural vibration. This can be designed with minimum knowledge of the controlled system. Two methods for optimizing the active vibration absorber parameters are illustrated: minimum resonant amplitude and frequency matched active controllers. The Controls-Structures Interaction Phase-1 Evolutionary Model at NASA LaRC is used to demonstrate the effectiveness of the active vibration absorber for vibration suppression. Performance is compared numerically and experimentally using acceleration feedback.

Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of 4-chlorobenzothioamide.

PubMed

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

2013-09-01

In the present work, the experimental and theoretical vibrational spectra of 4-chlorobenzothioamide were investigated. The FT-IR (400-4000 cm(-1)) and μ-Raman spectra (100-4000 cm(-1)) of 4-chlorobenzothioamide in the solid phase were recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared and Raman intensities of the title molecule in the ground state were calculated using ab initio Hartree-Fock and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 4-chlorobenzothioamide was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. It was observed that the N-H stretching modes shifted to lower frequencies, while the in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular N-H···S hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented. Copyright © 2013 Elsevier B.V. All rights reserved.

Modeling and dynamic environment analysis technology for spacecraft

NASA Astrophysics Data System (ADS)

Fang, Ren; Zhaohong, Qin; Zhong, Zhang; Zhenhao, Liu; Kai, Yuan; Long, Wei

Spacecraft sustains complex and severe vibrations and acoustic environments during flight. Predicting the resulting structures, including numerical predictions of fluctuating pressure, updating models and random vibration and acoustic analysis, plays an important role during the design, manufacture and ground testing of spacecraft. In this paper, Monotony Integrative Large Eddy Simulation (MILES) is introduced to predict the fluctuating pressure of the fairing. The exact flow structures of the fairing wall surface under different Mach numbers are obtained, then a spacecraft model is constructed using the finite element method (FEM). According to the modal test data, the model is updated by the penalty method. On this basis, the random vibration and acoustic responses of the fairing and satellite are analyzed by different methods. The simulated results agree well with the experimental ones, which shows the validity of the modeling and dynamic environment analysis technology. This information can better support test planning, defining test conditions and designing optimal structures.

Experimental and analytical studies on the vibration serviceability of long-span prestressed concrete floor

NASA Astrophysics Data System (ADS)

Cao, Liang; Liu, Jiepeng; Li, Jiang; Zhang, Ruizhi

2018-04-01

An extensive experimental and theoretical research study was undertaken to study the vibration serviceability of a long-span prestressed concrete floor system to be used in the lounge of a major airport. Specifically, jumping impact tests were carried out to obtain the floor's modal parameters, followed by an analysis of the distribution of peak accelerations. Running tests were also performed to capture the acceleration responses. The prestressed concrete floor was found to have a low fundamental natural frequency (≈ 8.86 Hz) corresponding to the average modal damping ratio of ≈ 2.17%. A coefficients β rp is proposed for convenient calculation of the maximum root-mean-square acceleration for running. In the theoretical analysis, the prestressed concrete floor under running excitation is treated as a two-span continuous anisotropic rectangular plate with simply-supported edges. The calculated analytical results (natural frequencies and root-mean-square acceleration) agree well with the experimental ones. The analytical approach is thus validated.

Evaluation of aerodynamic forces acting on oscillating cantilever beams based on the study of the damped flexural vibration of aluminium test samples

NASA Astrophysics Data System (ADS)

Egorov, A. G.; Kamalutdinov, A. M.; Nuriev, A. N.

2018-05-01

The paper is devoted to study of the aerodynamic forces acting on flat cantilever beams performing flexural vibrations in a viscous fluid. Original method for the force evaluation is presented based on analysis of experimental measurements of a logarithmic decrement of vibrations and relative variation in frequency of duralumin test specimens. The theoretical core of the method is based on the classical theory of bending beam oscillations and quasi-two dimensional model of interaction between a beam and a gas. Using the proposed method, extensive series of experiments for a wide range of oscillations parameters were carried out. The processing of the experimental data allowed to establish the global influence of the aerodynamic effects on beam oscillations and the local force characteristics of each cross-section of the beam in the form of universal functions of dimensionless amplitude and dimensionless frequency of oscillation. The obtained estimates of the drag and added mass forces showed a good correspondence with the available numerical and experimental data practically in the entire range of the investigated parameters.

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.

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.

Experimental and Theoretical Modal Analysis of Full-Sized Wood Composite Panels Supported on Four Nodes

PubMed Central

Guan, Cheng; Zhang, Houjiang; Wang, Xiping; Miao, Hu; Zhou, Lujing; Liu, Fenglu

2017-01-01

Key elastic properties of full-sized wood composite panels (WCPs) must be accurately determined not only for safety, but also serviceability demands. In this study, the modal parameters of full-sized WCPs supported on four nodes were analyzed for determining the modulus of elasticity (E) in both major and minor axes, as well as the in-plane shear modulus of panels by using a vibration testing method. The experimental modal analysis was conducted on three full-sized medium-density fiberboard (MDF) and three full-sized particleboard (PB) panels of three different thicknesses (12, 15, and 18 mm). The natural frequencies and mode shapes of the first nine modes of vibration were determined. Results from experimental modal testing were compared with the results of a theoretical modal analysis. A sensitivity analysis was performed to identify the sensitive modes for calculating E (major axis: Ex and minor axis: Ey) and the in-plane shear modulus (Gxy) of the panels. Mode shapes of the MDF and PB panels obtained from modal testing are in a good agreement with those from theoretical modal analyses. A strong linear relationship exists between the measured natural frequencies and the calculated frequencies. The frequencies of modes (2, 0), (0, 2), and (2, 1) under the four-node support condition were determined as the characteristic frequencies for calculation of Ex, Ey, and Gxy of full-sized WCPs. The results of this study indicate that the four-node support can be used in free vibration test to determine the elastic properties of full-sized WCPs. PMID:28773043

Experimental Study of the Vortex-Induced Vibration of Drilling Risers under the Shear Flow with the Same Shear Parameter at the Different Reynolds Numbers

PubMed Central

Liangjie, Mao; Qingyou, Liu; Shouwei, Zhou

2014-01-01

A considerable number of studies for VIV under the uniform flow have been performed. However, research on VIV under shear flow is scarce. An experiment for VIV under the shear flow with the same shear parameter at the two different Reynolds numbers was conducted in a deep-water offshore basin. Various measurements were obtained by the fiber bragg grating strain sensors. Experimental data were analyzed by modal analysis method. Results show several valuable features. First, the corresponding maximum order mode of the natural frequency for shedding frequency is the maximum dominant vibration mode and multi-modal phenomenon is appeared in VIV under the shear flow, and multi-modal phenomenon is more apparent at the same shear parameter with an increasing Reynolds number under the shear flow effect. Secondly, the riser vibrates at the natural frequency and the dominant vibration frequency increases for the effect of the real-time tension amplitude under the shear flow and the IL vibration frequency is the similar with the CF vibration frequency at the Reynolds number of 1105 in our experimental condition and the IL dominant frequency is twice the CF dominant frequency with an increasing Reynolds number. In addition, the displacement trajectories at the different locations of the riser appear the same shape and the shape is changed at the same shear parameter with an increasing Reynolds number under the shear flow. The diagonal displacement trajectories are observed at the low Reynolds number and the crescent-shaped displacement trajectories appear with an increasing Reynolds number under shear flow in the experiment. PMID:25118607

Experimental study of the vortex-induced vibration of drilling risers under the shear flow with the same shear parameter at the different Reynolds numbers.

PubMed

Liangjie, Mao; Qingyou, Liu; Shouwei, Zhou

2014-01-01

A considerable number of studies for VIV under the uniform flow have been performed. However, research on VIV under shear flow is scarce. An experiment for VIV under the shear flow with the same shear parameter at the two different Reynolds numbers was conducted in a deep-water offshore basin. Various measurements were obtained by the fiber bragg grating strain sensors. Experimental data were analyzed by modal analysis method. Results show several valuable features. First, the corresponding maximum order mode of the natural frequency for shedding frequency is the maximum dominant vibration mode and multi-modal phenomenon is appeared in VIV under the shear flow, and multi-modal phenomenon is more apparent at the same shear parameter with an increasing Reynolds number under the shear flow effect. Secondly, the riser vibrates at the natural frequency and the dominant vibration frequency increases for the effect of the real-time tension amplitude under the shear flow and the IL vibration frequency is the similar with the CF vibration frequency at the Reynolds number of 1105 in our experimental condition and the IL dominant frequency is twice the CF dominant frequency with an increasing Reynolds number. In addition, the displacement trajectories at the different locations of the riser appear the same shape and the shape is changed at the same shear parameter with an increasing Reynolds number under the shear flow. The diagonal displacement trajectories are observed at the low Reynolds number and the crescent-shaped displacement trajectories appear with an increasing Reynolds number under shear flow in the experiment.

Detecting of transient vibration signatures using an improved fast spatial-spectral ensemble kurtosis kurtogram and its applications to mechanical signature analysis of short duration data from rotating machinery

NASA Astrophysics Data System (ADS)

Chen, BinQiang; Zhang, ZhouSuo; Zi, YanYang; He, ZhengJia; Sun, Chuang

2013-10-01

Detecting transient vibration signatures is of vital importance for vibration-based condition monitoring and fault detection of the rotating machinery. However, raw mechanical signals collected by vibration sensors are generally mixtures of physical vibrations of the multiple mechanical components installed in the examined machinery. Fault-generated incipient vibration signatures masked by interfering contents are difficult to be identified. The fast kurtogram (FK) is a concise and smart gadget for characterizing these vibration features. The multi-rate filter-bank (MRFB) and the spectral kurtosis (SK) indicator of the FK are less powerful when strong interfering vibration contents exist, especially when the FK are applied to vibration signals of short duration. It is encountered that the impulsive interfering contents not authentically induced by mechanical faults complicate the optimal analyzing process and lead to incorrect choosing of the optimal analysis subband, therefore the original FK may leave out the essential fault signatures. To enhance the analyzing performance of FK for industrial applications, an improved version of fast kurtogram, named as "fast spatial-spectral ensemble kurtosis kurtogram", is presented. In the proposed technique, discrete quasi-analytic wavelet tight frame (QAWTF) expansion methods are incorporated as the detection filters. The QAWTF, constructed based on dual tree complex wavelet transform, possesses better vibration transient signature extracting ability and enhanced time-frequency localizability compared with conventional wavelet packet transforms (WPTs). Moreover, in the constructed QAWTF, a non-dyadic ensemble wavelet subband generating strategy is put forward to produce extra wavelet subbands that are capable of identifying fault features located in transition-band of WPT. On the other hand, an enhanced signal impulsiveness evaluating indicator, named "spatial-spectral ensemble kurtosis" (SSEK), is put forward and utilized as the quantitative measure to select optimal analyzing parameters. The SSEK indicator is robuster in evaluating the impulsiveness intensity of vibration signals due to its better suppressing ability of Gaussian noise, harmonics and sporadic impulsive shocks. Numerical validations, an experimental test and two engineering applications were used to verify the effectiveness of the proposed technique. The analyzing results of the numerical validations, experimental tests and engineering applications demonstrate that the proposed technique possesses robuster transient vibration content detecting performance in comparison with the original FK and the WPT-based FK method, especially when they are applied to the processing of vibration signals of relative limited duration.

A structural and theoretical study of the alkylammonium nitrates forefather: Liquid methylammonium nitrate

NASA Astrophysics Data System (ADS)

Gontrani, Lorenzo; Caminiti, Ruggero; Salma, Umme; Campetella, Marco

2017-09-01

We present here a structural and vibrational analysis of melted methylammonium nitrate, the simplest compound of the family of alkylammonium nitrates. The static and dynamical features calculated were endorsed by comparing the experimental X-ray data with the theoretical ones. A reliable description cannot be obtained with classical molecular dynamics owing to polarization effects. Contrariwise, the structure factor and the vibrational frequencies obtained from ab initio molecular dynamics trajectories are in very good agreement with the experiment. A careful analysis has provided additional information on the complex hydrogen bonding network that exists in this liquid.

Vibration mode and vibration shape under excitation of a three phase model transformer core

NASA Astrophysics Data System (ADS)

Okabe, Seiji; Ishigaki, Yusuke; Omura, Takeshi

2018-04-01

Structural vibration characteristics and vibration shapes under three-phase excitation of a archetype transformer core were investigated to consider their influences on transformer noise. Acoustic noise and vibration behavior were measured in a three-limb model transformer core. Experimental modal analysis by impact test was performed. The vibration shapes were measured by a laser scanning vibrometer at different exciting frequencies. Vibration amplitude of the core in out-of-plane direction were relatively larger than those in other two in-plane directions. It was consistent with the result that the frequency response function of the core in out-of-plane direction was larger by about 20 dB or more than those in in-plane directions. There were many vibration modes having bending deformation of limbs in out-of-plane direction. The vibration shapes of the core when excited at 50 Hz and 60 Hz were almost the same because the fundamental frequencies of the vibration were not close to the resonance frequencies. When excitation frequency was 69 Hz which was half of one of the resonance frequencies, the vibration shape changed to the one similar to the resonance vibration mode. Existence of many vibration modes in out-of-plane direction of the core was presumed to be a reason why frequency characteristics of magnetostriction and transformer noise do not coincide.

Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra.

PubMed

Giacomazzi, Luigi; Umari, P; Pasquarello, Alfredo

2005-08-12

We analyze the principal vibrational spectra of vitreous GeO(2) and derive therefrom structural properties referring to length scales beyond the basic tetrahedral unit. We generate a model structure that yields a neutron structure factor in accord with experiment. The inelastic-neutron, the infrared, and the Raman spectra, calculated within a density-functional approach, also agree with respective experimental spectra. The accord for the Raman spectrum supports a Ge-O-Ge angle distribution centered at 135 degrees. The Raman feature X(2) is found to result from vibrations in three-membered rings, and therefore constitutes a distinctive characteristic of the medium-range structure.

High-resolution synchrotron infrared spectroscopy of acrolein: The vibrational levels between 700 and 820 cm-1

NASA Astrophysics Data System (ADS)

McKellar, A. R. W.; Billinghurst, B. E.

2015-09-01

The weak combination bands ν12 + ν18 and ν17 + ν18 of trans-acrolein in the 700-760 cm-1 region are observed at high resolution (<0.001 cm-1) using spectra obtained at the Canadian Light Source synchrotron radiation facility. A detailed rotational analysis of the 121181 and 171181 upper states is made which includes the nearby perturbing states 185, 132181, and 131183. Taking the results of this 5-state fit, together with earlier results on lower lying vibrations, we now have experimental characterization for all 15 excited vibrational states of acrolein lying below 820 cm-1.

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.

Behavior of a Light Solid in a Rotating Horizontal Cylinder with Liquid Under Vibration

NASA Astrophysics Data System (ADS)

Karpunin, I. E.; Kozlova, A. N.; Kozlov, N. V.

2018-06-01

Dynamics of a cylindrical body in a rotating cavity is experimentally studied under transversal translational vibrations of the cavity rotation axis. Experiments are run at high rotation rate, when under the action of centrifugal force the body shifts to the rotation axis (the centrifuged state). In the absence of vibrations, the lagging rotation of the body is observed, due to the body radial shift from the axis of rotation caused by gravity. The body average rotation regime depends on the cavity rotation rate. The vibrations lead to the excitation of different regimes of body differential rotation (leading or lagging) associated with the excitation of its inertial oscillations. The dependence of the differential speed of the body rotation on the vibration frequency is investigated. The body dynamics has a complex character depending on the dimensionless vibration frequency. The analysis of body oscillation trajectory revealed that the body oscillatory motion consists of several modes, which contribute to the averaged dynamics of the body and the flows in the cavity.

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.

Vibration Analysis of a Tire in Ground Contact under Varied Conditions

NASA Astrophysics Data System (ADS)

Karakus, Murat; Cavus, Aydin; Colakoglu, Mehmet

2017-03-01

The effect of three different factors, which are inflation pressure, vertical load and coefficient of friction on the natural frequencies of a tire (175/70 R13) has been studied. A three dimensional tire model is constructed, using four different material properties and parts in the tire. Mechanical properties of the composite parts are evaluated. After investigating the free vibration, contact analysis is carried out. A concrete block and the tire are modelled together, using three different coefficients of friction. Experiments are run under certain conditions to check the accuracy of the numerical model. The natural frequencies are measured to describe free vibration and vibration of the tire contacted by ground, using a damping monitoring method. It is seen, that experimental and numerical results are in good agreement. On the other hand, investigating the impact of three different factors together is quite difficult on the natural frequencies. When some of these factors are assumed to be constant and the variables are taken one by one, it is easier to assess the effects.

Experimental Raman and IR spectral and theoretical studies of vibrational spectrum and molecular structure of Pantothenic acid (vitamin B5)

NASA Astrophysics Data System (ADS)

Srivastava, Mayuri; Singh, N. P.; Yadav, R. A.

2014-08-01

Vibrational spectrum of Pantothenic acid has been investigated using experimental IR and Raman spectroscopies and density functional theory methods available with the Gaussian 09 software. Vibrational assignments of the observed IR and Raman bands have been proposed in light of the results obtained from computations. In order to assign the observed IR and Raman frequencies the potential energy distributions (PEDs) have also been computed using GAR2PED software. Optimized geometrical parameters suggest that the overall symmetry of the molecule is C1. The molecule is found to possess eight conformations. Conformational analysis was carried out to obtain the most stable configuration of the molecule. In the present paper the vibrational features of the lowest energy conformer C-I have been studied. The two methyl groups have slightly distorted symmetries from C3V. The acidic Osbnd H bond is found to be the smallest one. To investigate molecular stability and bond strength we have used natural bond orbital analysis (NBO). Charge transfer occurs in the molecule have been shown by the calculated highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energies. The mapping of electron density iso-surface with electrostatic potential (ESP), has been carried out to get the information about the size, shape, charge density distribution and site of chemical reactivity of the molecule.

Mechanical vibration compensation method for 3D+t multi-particle tracking in microscopic volumes.

PubMed

Pimentel, A; Corkidi, G

2009-01-01

The acquisition and analysis of data in microscopic systems with spatiotemporal evolution is a very relevant topic. In this work, we describe a method to optimize an experimental setup for acquiring and processing spatiotemporal (3D+t) data in microscopic systems. The method is applied to a three-dimensional multi-tracking and analysis system of free-swimming sperm trajectories previously developed. The experimental set uses a piezoelectric device making oscillate a large focal-distance objective mounted on an inverted microscope (over its optical axis) to acquire stacks of images at a high frame rate over a depth on the order of 250 microns. A problem arise when the piezoelectric device oscillates, in such a way that a vibration is transmitted to the whole microscope, inducing undesirable 3D vibrations to the whole set. For this reason, as a first step, the biological preparation was isolated from the body of the microscope to avoid modifying the free swimming pattern of the microorganism due to the transmission of these vibrations. Nevertheless, as the image capturing device is mechanically attached to the "vibrating" microscope, the resulting acquired data are contaminated with an undesirable 3D movement that biases the original trajectory of these high speed moving cells. The proposed optimization method determines the functional form of these 3D oscillations to neutralize them from the original acquired data set. Given the spatial scale of the system, the added correction increases significantly the data accuracy. The optimized system may be very useful in a wide variety of 3D+t applications using moving optical devices.

Analysis of dynamic properties for a composite robotic arm at intermediate strain rate

NASA Astrophysics Data System (ADS)

Lin, Jin-Chein

The dynamic mechanical properties of any structure are governed by the storage moduli representing the stiffness and loss moduli representing the internal damping capacity. The dynamic mechanical behavior of a graphite epoxy composite laminate in flexural vibration has been investigated. This study presents the results of a theoretical and experimental effort to determine the dynamic properties of multilaminate composites. The effects of fiber orientation and vibration frequency for both unidirectional tape and Kevlar fabric were studied both analytically and experimentally. Measurement of storage and loss moduli were presented for laminated double cantilever beams of fiber reinforced composite with frequency range from 8 to 1230 Hz (up to 5th mode).

Safranin-O dye in the ground state. A study by density functional theory, Raman, SERS and infrared spectroscopy.

PubMed

Lofrumento, C; Arci, F; Carlesi, S; Ricci, M; Castellucci, E; Becucci, M

2015-02-25

The analysis of ground state structural and vibrational properties of Safranin-O is presented. The experimental results, obtained by FTIR, Raman and SERS spectroscopy, are discussed in comparison to the results of DFT calculations carried out at the B3LYP/6-311+G(d,p) level of theory. The calculated spectra reproduce quite satisfactorily the experimental data. The calculated Safranin-O equilibrium structure and the assignment of the vibrational spectra are reported as well. From the changes between Raman and SERS spectra a model is presented for the interaction of Safranin-O with silver nanoparticles. Copyright © 2014 Elsevier B.V. All rights reserved.

Molecular conformational analysis, vibrational spectra, NBO analysis and first hyperpolarizability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride based on density functional theory calculations.

PubMed

Mary, Y Sheena; Raju, K; Panicker, C Yohannan; Al-Saadi, Abdulaziz A; Thiemann, Thies

2014-10-15

The conformational behavior and structural stability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride were investigated by using density functional theory. The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride have been investigated experimentally and theoretically. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. The stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated first hyperpolarizability of the title compound is 15.8×10(-30)esu, and is 121.54 times that of the standard NLO material urea and the title compound is an attractive object for future studies of nonlinear optical properties. MEP was performed by the DFT method and the predicted infrared intensities and Raman activities have also been reported. Copyright © 2014 Elsevier B.V. All rights reserved.

The Shock and Vibration Digest. Volume 7, Number 5, May 1975.

DTIC Science & Technology

Contents: Dynamic response of fluid-filled shells; News briefs; Short courses; Abstracts from the current literature -- (Analysis and design, computer programs, environments, phenomenology, experimentation, components, systems); Author index ; Literature review; Book reviews.

Neural network consistent empirical physical formula construction for density functional theory based nonlinear vibrational absorbance and intensity of 6-choloronicotinic acid molecule

NASA Astrophysics Data System (ADS)

Yildiz, Nihat; Karabacak, Mehmet; Kurt, Mustafa; Akkoyun, Serkan

2012-05-01

Being directly related to the electric charge distributions in a molecule, the vibrational spectra intensities are both experimentally and theoretically important physical quantities. However, these intensities are inherently highly nonlinear and of complex pattern. Therefore, in particular for unknown detailed spatial molecular structures, it is difficult to make ab initio intensity calculations to compare with new experimental data. In this respect, we very recently initiated entirely novel layered feedforward neural network (LFNN) approach to construct empirical physical formulas (EPFs) for density functional theory (DFT) vibrational spectra of some molecules. In this paper, as a new and far improved contribution to our novel molecular vibrational spectra LFNN-EPF approach, we constructed LFFN-EPFs for absorbances and intensities of 6-choloronicotinic acid (6-CNA) molecule. The 6-CNA data, borrowed from our previous study, was entirely different and much larger than the vibrational intensity data of our formerly used LFNN-EPF molecules. In line with our another previous work which theoretically proved the LFNN relevance to EPFs, although the 6-CNA DFT absorbance and intensity were inherently highly nonlinear and sharply fluctuating in character, still the optimally constructed train set LFFN-EPFs very successfully fitted the absorbances and intensities. Moreover, test set (i.e. yet-to-be measured experimental data) LFNN-EPFs consistently and successfully predicted the absorbance and intensity data. This simply means that the physical law embedded in the 6-CNA vibrational data was successfully extracted by the LFNN-EPFs. In conclusion, these vibrational LFNN-EPFs are of explicit form. Therefore, by various suitable operations of mathematical analysis, they can be used to estimate the electronic charge distributions of the unknown molecule of the significant complexity. Additionally, these estimations can be combined with those of theoretical DFT atomic polar tensor calculations to contribute to the identification of the molecule.

Neural network consistent empirical physical formula construction for density functional theory based nonlinear vibrational absorbance and intensity of 6-choloronicotinic acid molecule.

PubMed

Yildiz, Nihat; Karabacak, Mehmet; Kurt, Mustafa; Akkoyun, Serkan

2012-05-01

Being directly related to the electric charge distributions in a molecule, the vibrational spectra intensities are both experimentally and theoretically important physical quantities. However, these intensities are inherently highly nonlinear and of complex pattern. Therefore, in particular for unknown detailed spatial molecular structures, it is difficult to make ab initio intensity calculations to compare with new experimental data. In this respect, we very recently initiated entirely novel layered feedforward neural network (LFNN) approach to construct empirical physical formulas (EPFs) for density functional theory (DFT) vibrational spectra of some molecules. In this paper, as a new and far improved contribution to our novel molecular vibrational spectra LFNN-EPF approach, we constructed LFFN-EPFs for absorbances and intensities of 6-choloronicotinic acid (6-CNA) molecule. The 6-CNA data, borrowed from our previous study, was entirely different and much larger than the vibrational intensity data of our formerly used LFNN-EPF molecules. In line with our another previous work which theoretically proved the LFNN relevance to EPFs, although the 6-CNA DFT absorbance and intensity were inherently highly nonlinear and sharply fluctuating in character, still the optimally constructed train set LFFN-EPFs very successfully fitted the absorbances and intensities. Moreover, test set (i.e. yet-to-be measured experimental data) LFNN-EPFs consistently and successfully predicted the absorbance and intensity data. This simply means that the physical law embedded in the 6-CNA vibrational data was successfully extracted by the LFNN-EPFs. In conclusion, these vibrational LFNN-EPFs are of explicit form. Therefore, by various suitable operations of mathematical analysis, they can be used to estimate the electronic charge distributions of the unknown molecule of the significant complexity. Additionally, these estimations can be combined with those of theoretical DFT atomic polar tensor calculations to contribute to the identification of the molecule. Copyright © 2012 Elsevier B.V. All rights reserved.

Prediction of Radial Vibration in Switched Reluctance Machines

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

Lin, CJ; Fahimi, B

2013-12-01

Origins of vibration in switched reluctance machines (SRMs) are investigated. Accordingly, an input-output model based on the mechanical impulse response of the SRMis developed. The proposed model is derived using an experimental approach. Using the proposed approach, vibration of the stator frame is captured and experimentally verified.

Theoretical and experimental vibrational spectroscopy study on rotational isomer of 4-phenylbutylamine

NASA Astrophysics Data System (ADS)

Ünal, A.; Okur, M.

2017-02-01

The possible four stable rotational isomers of 4-phenylbutylamine (4PBA) molecule were experimentally and theoretically studied by vibrational spectroscopy. The FT-IR (4000-400 cm-1) and Raman (3700-60 cm-1) spectra of 4PBA were recorded at room temperature in liquid phase. The complete vibrational wavenumbers and corresponding vibrational assignments of 4PBA molecule were discussed assisted with B3LYP/6-311++G(d,p) level of theory along with scaled quantum mechanics force field (SQM-FF) method. Results from experimental and theoretical data the most stable form of 4PBA molecule was obtained.

Vibrational spectra and normal coordinate analysis of 2-hydroxy-3-(2-methoxyphenoxy) propyl carbamate

NASA Astrophysics Data System (ADS)

Muthu, S.; Renuga, S.

2014-11-01

In this work, the vibrational spectral analysis was carried out by using FT-Raman and FTIR spectroscopy in the range 50-4000 cm-1 and 450-4000 cm-1 respectively, for 2-hydroxy-3-(2-methoxyphenoxy) propyl carbamate (2H3MPPLC) molecule. The molecular structure, fundamental vibrational frequencies and intensities of the vibrational bands were interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) and ab initio HF methods with 6-31G(d,p) basis set. The complete vibrational assignments of wave numbers were made on the basis of potential energy distribution (PED). The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The scaled B3LYP/6-31G(d,p) results show the best agreement with the experimental values over the other method. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results confirm the occurrence of intramolecular charge-transfer (ICT) within the molecule. The dipole moment (μ), polarizability (α) and hyperpolarizability (β) of the investigated molecule has been computed using B3LYP/6-31G(d,p) method. Mulliken population analysis on atomic charges was also calculated. Besides, frontier molecular orbitals, molecular electrostatic potential (MEP) and thermodynamic properties were performed.

Real-Time Performance of Mechatronic PZT Module Using Active Vibration Feedback Control.

PubMed

Aggogeri, Francesco; Borboni, Alberto; Merlo, Angelo; Pellegrini, Nicola; Ricatto, Raffaele

2016-09-25

This paper proposes an innovative mechatronic piezo-actuated module to control vibrations in modern machine tools. Vibrations represent one of the main issues that seriously compromise the quality of the workpiece. The active vibration control (AVC) device is composed of a host part integrated with sensors and actuators synchronized by a regulator; it is able to make a self-assessment and adjust to alterations in the environment. In particular, an innovative smart actuator has been designed and developed to satisfy machining requirements during active vibration control. This study presents the mechatronic model based on the kinematic and dynamic analysis of the AVC device. To ensure a real time performance, a H2-LQG controller has been developed and validated by simulations involving a machine tool, PZT actuator and controller models. The Hardware in the Loop (HIL) architecture is adopted to control and attenuate the vibrations. A set of experimental tests has been performed to validate the AVC module on a commercial machine tool. The feasibility of the real time vibration damping is demonstrated and the simulation accuracy is evaluated.

Real-Time Performance of Mechatronic PZT Module Using Active Vibration Feedback Control

PubMed Central

Aggogeri, Francesco; Borboni, Alberto; Merlo, Angelo; Pellegrini, Nicola; Ricatto, Raffaele

2016-01-01

This paper proposes an innovative mechatronic piezo-actuated module to control vibrations in modern machine tools. Vibrations represent one of the main issues that seriously compromise the quality of the workpiece. The active vibration control (AVC) device is composed of a host part integrated with sensors and actuators synchronized by a regulator; it is able to make a self-assessment and adjust to alterations in the environment. In particular, an innovative smart actuator has been designed and developed to satisfy machining requirements during active vibration control. This study presents the mechatronic model based on the kinematic and dynamic analysis of the AVC device. To ensure a real time performance, a H2-LQG controller has been developed and validated by simulations involving a machine tool, PZT actuator and controller models. The Hardware in the Loop (HIL) architecture is adopted to control and attenuate the vibrations. A set of experimental tests has been performed to validate the AVC module on a commercial machine tool. The feasibility of the real time vibration damping is demonstrated and the simulation accuracy is evaluated. PMID:27681732

Quasisubharmonic vibrations in metal plates excited by high-power ultrasonic pulses

NASA Astrophysics Data System (ADS)

Chen, Zhao-jiang; Zhang, Shu-yi; Zheng, Kai; Kuo, Pao-kuang

2009-07-01

Strongly nonlinear vibration phenomena in metal plates excited by high-power ultrasonic pulses in different conditions are studied experimentally and theoretically. The experimental conditions for generating quasisubharmonics and subharmonics are found and discussed. The plate vibrations are characterized by waveforms, frequency spectra, pseudostate portraits, and Poincaré maps. Then, a three-degree-of-freedom vibroimpact-dynamic model is presented to explore the generation mechanisms of the quasisubharmonic and subharmonic vibrations in the plates. According to the model, the intermittent contact-impact forces caused by the interactions between the transducer horn tip and the plate are considered as the main source for generating the complex nonlinear vibration in the plate. The numerical calculation results can explain reasonably the observed experimental phenomena.

Effect of whole body vibration in energy expenditure and perceived exertion during intense squat exercise.

PubMed

Bertucci, William M; Arfaoui, Ahlem; Duc, Sebastien; Letellier, Thierry; Brikci, Abderrahim

2015-01-01

The purpose of this study was to investigate the effect of whole body vibration in oxygen uptake during intense squatting exercise with an added weight and whole body vibration compared with the same exercise without vibration. Nine male sub- jects performed three trials of dynamic squatting with an additional load of 50% of their body weight during 3 min. One trial without vibration, one trial with the frequency of 40 Hz and amplitude of 2 mm and one trial with the frequency of 40 Hz and amplitude of 4 mm. The results showed no difference between the three experimental trials in relative and absolute oxygen uptake. However, the metabolic power and energy expended in whole body vibration (2 mm) were significantly different from exercise without vibration. The data analysis also showed a significant difference in rating of perceived exertion with whole body vibration (4 mm) compared with the exercise without vibration. Results showed that the addition of vibration stimulus has an increase in the energy expenditure particularly with 40 Hz and 2 mm amplitude, suggesting that the high metabolic power during heavy resistance training could be increased by the addition of vibration stimulation. Involuntary contractions generated by the vibration can be used by coaches to increase the intensity of heavy resistance training or to increase the energy expended during the workouts if the goal is a decrease of body mass.

Dynamic Analysis of an Office Building due to Vibration from Road Construction Activities

NASA Astrophysics Data System (ADS)

Chik, T. N. T.; Kamil, M. R. H.; Yusoff, N. A.; Ibrahim, M. H. W.

2018-04-01

Construction activities are widely known as one of the predominant sources of man-made vibrations that able to create nuisance towards any adjacent building, and this includes the road construction operations. Few studies conclude the construction-induced vibration may be harmful directly and indirectly towards the neighbouring building. This lead to the awareness of study the building vibration response of concrete masonry load bearing system and its vibrational performance towards the road construction activities. This study will simulate multi-storey office building of Sekolah Menengah Kebangsaan (SMK) Bandar Enstek at Negeri Sembilan by using finite element vibration analyses. The excitation of transient loads from ground borne vibrations which triggered by the road construction activities are modelled into the building. The vibration response was recorded during in-situ ambient vibration test by using Laser Doppler Vibrometer (LDV), which specifically performed on four different locations. The finite element simulation process was developed in the commercial FEA software ABAQUS. Then, the experimental data was processed and evaluated in MATLAB ModalV to assess the vibration criteria of the floor in building. As a result, the vibration level of floor in building is fall under VC-E curve which was under the maximum permissible level for office building (VC-ISO). The vibration level on floor is acceptable within the limit that have been referred.

Experimental analysis of thread movement in bolted connections due to vibrations

NASA Technical Reports Server (NTRS)

Ramey, G. ED; Jenkins, Robert C.

1994-01-01

The objective of this study was to identify the main design parameters contributing to loosening of bolts due to vibration and to identify their relative importance and degree of contribution to bolt loosening. Vibration testing was conducted on a shaketable with a controlled-random input in the dynamic testing laboratory of the Structural Test Division of MSFC. Test specimens which contained one test bolt were vibrated for a fixed amount of time and percentage of pre-load loss was measured. Each specimen tested implemented some combination of eleven design parameters as dictated by the design of experiment methodology employed. The eleven design parameters were: bolt size (diameter), lubrication on bolt, hole tolerance, initial pre-load, nut locking device, grip length, thread pitch, lubrication between mating materials, class of fit, joint configuration and mass of configuration. These parameters were chosen for this experiment because they are believed to be the design parameters having the greatest impact on bolt loosening. Two values of each design parameter were used and each combination of parameters tested was subjected to two different directions of vibration and two different g-levels of vibration. One replication was made for each test to gain some indication of experimental error and repeatability and to give some degree of statistical credibility to the data, resulting in a total of 96 tests being performed. The results of the investigation indicated that nut locking devices, joint configuration, fastener size, and mass of configuration were significant in bolt loosening due to vibration. The results of this test can be utilized to further research the complex problem of bolt loosening due to vibration.

Scaled Hartree-Fock force field calculations for organothallium compounds: Normal-mode analysis for TlCH sub 3 Tl(CH sub 3 ) sub 2 sup + , Tl(CH sub 3 ) sub 3 , Tl(CH sub 3 ) sub 2 Br, and Tl(CH sub 3 ) sub 4 sup minus

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

Schwerdtfeger, P.; Bowmaker, G.A.; Boyd, P.D.W.

1990-02-01

In a recent paper we presented Hartree-Fock (HF) calculations for aliphatic organothallium compounds. The diagonal HF force constants obtained from a Fletcher-Powell geometry optimization are now used for a normal-mode analysis of TlCH{sub 3}, Tl(CH{sub 3}){sub 2}{sup +}, Tl(CH{sub 3}){sub 3}, Tl(CH{sub 3}){sub 2}Br, and Tl(CH{sub 3}){sub 4}{sup {minus}}. In order to calculate frequencies comparable to experimental values, the HF force field has been scaled by using scaling factors obtained from experimental infrared and Raman measurements on Tl(CH{sub 3}){sub 2}{sup +} and TlBr. The vibrational spectra of Tl(CH{sub 3}){sub 2}{sup +} were remeasured (infrared and Raman) in order to obtainmore » an accurate force field. Predictions are made for the vibrational spectrum of the as yet undetected TlCH{sub 3} molecule. Experimental infrared and Raman results for Tl(CH{sub 3}){sub 3} compare reasonably well with our calculated frequencies. Relativistic and correlation effects are analyzed for the vibrational frequencies of Tl(CH{sub 3}){sub 2}{sup +}.« less

Study of T53 engine vibration

NASA Technical Reports Server (NTRS)

Walter, T. J.

1978-01-01

Vibration characteristics for overhauled T53 engines, including rejection rate, principal sources of vibration, and normal procedures taken by the overhaul center to reduce engine vibration are summarized. Analytical and experimental data were compared to determine the engine's dynamic response to unbalance forces with results showing that the engine operates through bending critical speeds. Present rigid rotor balancing techniques are incapable of compensating for the flexible rotor unbalance. A comparison of typical test cell and aircraft vibration levels disclosed significant differences in the engine's dynamic response. A probable spline shift phenomenon was uncovered and investigated. Action items to control costs and reduce vibration levels were identified from analytical and experimental studies.

Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations.

PubMed

Moorthi, P P; Gunasekaran, S; Ramkumaar, G R

2014-04-24

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of Isoleucine (2-Amino-3-methylpentanoic acid). The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments, thermodynamics properties, NBO analyses, NMR chemical shifts and ultraviolet-visible spectral interpretation of Isoleucine have been studied by performing MP2 and DFT/cc-pVDZ level of theory. The FTIR, FT-Raman spectra were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The UV-visible absorption spectra of the compound were recorded in the range of 200-800 nm. Computational calculations at MP2 and B3LYP level with basis set of cc-pVDZ is employed in complete assignments of Isoleucine molecule on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA-4 program. The calculated wavenumbers are compared with the experimental values. The difference between the observed and calculated wavenumber values of most of the fundamentals is very small. (13)C and (1)H nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method and compared with experimental results. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP) were investigated using theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Molecular relaxation processes in dimethyldichlorosilane studied by vibrational spectroscopy

NASA Astrophysics Data System (ADS)

Bratu, I.; Grecu, Rodica; Iliescu, T.

1995-04-01

The paper presents the experimentally determined correlation functions ( CF) of the bands due to IR and Raman active vibrations ν asSiCl 2 and ν sSiCl 2 of dimethyldichlorosilane ( DMDCS) in pure liquid and in solutions. Both reorientational and vibrational relaxations (the last one being dominant) contribute to the profiles of these vibrational modes. Kubo-Rothschild's and Oxtoby's models compared with the experimental CF indicate an intermediate modulation regime.

The biomolecule, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile: FT-IR, Laser-Raman spectra and DFT.

PubMed

Sert, Yusuf; El-Emam, Ali A; Al-Deeb, Omar A; Al-Turkistani, Abdulghafoor A; Ucun, Fatih; Cırak, Cağrı

2014-05-21

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential chemotherapeutic agent namely, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile have been investigated. The experimental FT-IR (4000-400cm(-1)) and Laser-Raman spectra (4000-100cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated using the same theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Exploring Nuclear Photorelaxation of Pyranine in Aqueous Solution: an Integrated Ab-Initio Molecular Dynamics and Time Resolved Vibrational Analysis Approach.

PubMed

Chiariello, Maria Gabriella; Rega, Nadia

2018-03-22

Advances in time-resolved vibrational spectroscopy techniques provided a new stimulus for understanding the transient molecular dynamics triggered by the electronic excitation. The detailed interpretation of such time-dependent spectroscopic signals is a challenging task from both experimental and theoretical points of view. We simulated and analyzed the transient photorelaxation of the pyranine photoacid in aqueous solution, with special focus on structural parameters and low frequency skeleton modes that are possibly preparatory for the photoreaction occurring at later time, as suggested by experimental spectroscopic studies. To this aim, we adopted an accurate computational protocol that combines excited state ab initio molecular dynamics within an hybrid quantum mechanical/molecular mechanics framework and a time-resolved vibrational analysis based on the Wavelet transform. According to our results, the main nuclear relaxation on the excited potential energy surface is completed in about 500 fs, in agreement with experimental data. The rearrangement of C-C bonds occurs according to a complex vibrational dynamics, showing oscillatory patterns that are out of phase and modulated by modes below 200 cm -1 . We also analyzed in both the ground and the excited state the evolution of some structural parameters involved in excited state proton transfer reaction, namely, those involving the pyranine and the water molecule hydrogen bonded to the phenolic O-H group. Both the hydrogen bond distance and the intermolecular orientation are optimized in the excited state, resulting in a tighter proton donor-acceptor couple. Indeed, we found evidence that collective low frequency skeleton modes, such as the out of plane wagging at 108 cm -1 and the deformation at 280 cm -1 , are photoactivated by the ultrafast part of the relaxation and modulate the pyranine-water molecule rearrangement, favoring the preparatory step for the photoreactivity.

DFT analysis and spectral characteristics of Celecoxib a potent COX-2 inhibitor

NASA Astrophysics Data System (ADS)

Vijayakumar, B.; Kannappan, V.; Sathyanarayanamoorthi, V.

2016-10-01

Extensive quantum mechanical studies are carried out on Celecoxib (CXB), a new generation drug to understand the vibrational and electronic spectral characteristics of the molecule. The vibrational frequencies of CXB are computed by HF and B3LYP methods with 6-311++G (d, p) basis set. The theoretical scaled vibrational frequencies have been assigned and they agreed satisfactorily with experimental FT-IR and Raman frequencies. The theoretical maximum wavelength of absorption of CXB are calculated in water and ethanol by TD-DFT method and these values are compared with experimentally determined λmax values. The spectral and Natural bonds orbital (NBO) analysis in conjunction with spectral data established the presence of intra molecular interactions such as mesomeric, hyperconjugative and steric effects in CXB. The electron density at various positions and reactivity descriptors of CXB indicate that the compound functions as a nucleophile and establish that aromatic ring system present in the molecule is the site of drug action. Electronic distribution and HOMO - LUMO energy values of CXB are discussed in terms of intra-molecular interactions. Computed values of Mulliken charges and thermodynamic properties of CXB are reported.

Identification of Load Categories in Rotor System Based on Vibration Analysis

PubMed Central

Yang, Zhaojian

2017-01-01

Rotating machinery is often subjected to variable loads during operation. Thus, monitoring and identifying different load types is important. Here, five typical load types have been qualitatively studied for a rotor system. A novel load category identification method for rotor system based on vibration signals is proposed. This method is a combination of ensemble empirical mode decomposition (EEMD), energy feature extraction, and back propagation (BP) neural network. A dedicated load identification test bench for rotor system was developed. According to loads characteristics and test conditions, an experimental plan was formulated, and loading tests for five loads were conducted. Corresponding vibration signals of the rotor system were collected for each load condition via eddy current displacement sensor. Signals were reconstructed using EEMD, and then features were extracted followed by energy calculations. Finally, characteristics were input to the BP neural network, to identify different load types. Comparison and analysis of identifying data and test data revealed a general identification rate of 94.54%, achieving high identification accuracy and good robustness. This shows that the proposed method is feasible. Due to reliable and experimentally validated theoretical results, this method can be applied to load identification and fault diagnosis for rotor equipment used in engineering applications. PMID:28726754

Experimental investigation of dynamic impact of firearm with suppressor

NASA Astrophysics Data System (ADS)

Kilikevicius, Arturas; Skeivalas, Jonas; Jurevicius, Mindaugas; Turla, Vytautas; Kilikeviciene, Kristina; Bureika, Gintautas; Jakstas, Arunas

2017-09-01

The internal ballistics processes occur in the tube during firearm firing. They cause tremendous vibratory shock forces and robust sounds. The determination of these dynamic parameters is relevant in order to reasonably estimate the firearm ergonomic and noise reduction features. The objective of this study is to improve the reliability of the results of measuring a firearm suppressor's dynamic parameters. The analysis of indicator stability is based on an assessment of dynamic parameters and setting the correlation during experimental research. An examination of the spread of intensity of firearm with suppressor dynamic vibration and an analysis of its signals upon applying the theory of covariance functions are carried out in this paper. The results of measuring the intensity of vibrations in fixed points of a firearm and a shooter have been recorded on a time scale in the form of data arrays (matrices). The estimates of covariance functions between the arrays of digital results in measuring the intensity of firearm vibrations and the estimates of covariance functions of single arrays have been calculated upon changing the quantization interval on the time scale. Software Matlab 7 has been applied in the calculation. Finally, basic conclusions are given.

The vibrational spectroscopic studies and molecular property analysis of Estradiol, Tamoxifen and their interaction by density functional theory

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Gomti Devi, Th.

2018-07-01

In the present work Tamoxifen, Estradiol and their interaction are studied using the experimental and theoretical methodologies. The spectral characterization was made by using Raman, FTIR, DFT and VEDA calculation. The optimization of the molecules have been studied using basis set B3LYP/6-31 G(d,p). Complete vibrational assignment of Tamoxifen, Estradiol and Estradiol + Tamoxifen have been attempted and the potential energy distribution and normal mode analysis had also been carried out to determine the contributions of bond oscillators in each normal mode. We have optimized several binding modes of Estradiol and Tamoxifen and taken the lowest energy conformer in our interest. The molecular geometry, HOMO-LUMO energy gap, molecular hardness (η), ionization energy (IE), electron affinity (EA), total energy and dipole moment were analyzed. The observed experimental and the scaled theoretical results were found in good agreement.

FTIR, FT-Raman, FT-NMR and quantum chemical investigations of 3-acetylcoumarin

NASA Astrophysics Data System (ADS)

Arjunan, V.; Sakiladevi, S.; Marchewka, M. K.; Mohan, S.

2013-05-01

3-Acetylcoumarin (3AC) was synthesised by a Knoevenagel reaction. Conformational analysis using the B3LYP method was also carried out to determine the most stable conformation of the compound. FTIR and FT-Raman spectra of 3AC have been recorded in the range 4000-400 and 4000-100 cm-1, respectively. 1H and 13C NMR spectra have also been recorded. The complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the experimental FTIR and FT-Raman data and quantum mechanical studies. The experimental vibrational frequencies were compared with the wavenumbers obtained theoretically from the DFT-B3LYP/B3PW91 gradient calculations employing the standard 6-31G**, high level 6-311++G** and cc-pVTZ basis sets for optimised geometry of the compound. The frontier molecular orbital energies of the compound are determined by DFT method.

Optical, Fluorescence with quantum analysis of hydrazine (1, 3- Dinitro Phenyl) by DFT and Ab initio approach

NASA Astrophysics Data System (ADS)

Cecily Mary Glory, D.; Sambathkumar, K.; Madivanane, R.; Velmurugan, G.; Gayathri, R.; Nithiyanantham, S.; Venkatachalapathy, M.; Rajkamal, N.

2018-07-01

Experimental and computational study of molecular structure, vibrational and UV-spectral analysis of Hydrazine (1, 3- Dinitrophenyl) (HDP) derivatives. The crystal was grown by slow cooling method and the crystalline perfection of single crystals was evaluated by high resolution X-ray diffractometry (HRXRD) using a multicrystal X-ray diffractometer. Fluorescence, FT-IR and FT-Raman spectra of HDP crystal were recorded. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) followed by scaled quantum force field methodology (SQMFF). NMR studies have confirmed respectively the crystal structure and functional groups of the grown crystal. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) result complements the experimental findings. The calculated MESP, UV, HOMO-LUMO energies show that charge transfer done within the molecule. And various thermodynamic parameters are studied. Fukui determines the local reactive site of electrophilic, nucleophilic, descriptor.

Modeling of Spinal Column of Seated Human Body under Exposure to Whole-Body Vibration

NASA Astrophysics Data System (ADS)

Tamaoki, Gen; Yoshimura, Takuya; Kuriyama, Kaoru; Nakai, Kazuma

In vehicle systems occupational drivers might expose themselves to vibration for a long time. This may cause illness of the spinal column such as low back pain. Therefore, it is necessary to evaluate the influence of vibration to the spinal column. Thus the modeling of seated human body is conducted in order to evaluate the effect of whole-body vibration to the spinal column. This model has the spinal column and the support structures such as the muscles of the back and the abdomen. The spinal column is made by the vertebrae and the intervertebral disks that are considered the rigid body and the rotational spring and damper respectively. The parameter of this model is decided by the literature and the body type of the subject with respect to the mass and the model structure. And stiffness and damping parameters are searched by fitting the model simulation results to the experimental measured data with respect to the vibration transmissibilities from the seat surface to the spinal column and the head and with respect to the driving-point apparent mass. In addition, the natural modes of the model compare with the result of experimental modal analysis. The influence of the abdomen and the muscles of the back are investigated by comparing three models with respect to above vibration characteristics. Three model are the proposed model, the model that has the spinal column and the model that has the muscles of the back in addition to the spinal column.

Metrology of vibration measurements by laser techniques

NASA Astrophysics Data System (ADS)

von Martens, Hans-Jürgen

2008-06-01

Metrology as the art of careful measurement has been understood as uniform methodology for measurements in natural sciences, covering methods for the consistent assessment of experimental data and a corpus of rules regulating application in technology and in trade and industry. The knowledge, methods and tools available for precision measurements can be exploited for measurements at any level of uncertainty in any field of science and technology. A metrological approach to the preparation, execution and evaluation (including expression of uncertainty) of measurements of translational and rotational motion quantities using laser interferometer methods and techniques will be presented. The realization and dissemination of the SI units of motion quantities (vibration and shock) have been based on laser interferometer methods specified in international documentary standards. New and upgraded ISO standards are reviewed with respect to their suitability for ensuring traceable vibration measurements and calibrations in an extended frequency range of 0.4 Hz to higher than 100 kHz. Using adequate vibration exciters to generate sufficient displacement or velocity amplitudes, the upper frequency limits of the laser interferometer methods specified in ISO 16063-11 for frequencies <= 10 kHz can be expanded to 100 kHz and beyond. A comparison of different methods simultaneously used for vibration measurements at 100 kHz will be demonstrated. A statistical analysis of numerous experimental results proves the highest accuracy achievable currently in vibration measurements by specific laser methods, techniques and procedures (i.e. measurement uncertainty 0.05 % at frequencies <= 10 kHz, <= 1 % up to 100 kHz).

Design and experimental study of a velocity amplified electromagnetic vibration energy harvester

NASA Astrophysics Data System (ADS)

Klein, Jackson A.; Zuo, Lei

2017-04-01

Dedicated sensors are widely used throughout many industries to monitor everyday operations, maintain safety and report performance characteristics. In order to adopt a more sustainable solution, intensive research is being conducted for self-powered sensing. To enable sensors to power themselves, harvesting energy from environmental vibration has been widely studied, however, its overall effectiveness remains questionable due to small vibration amplitudes and thus limited harvestable energy density. This paper addresses the issue by proposing a novel vibration energy harvester in which a metal compliant mechanism frame is used to house both a linear electromagnetic generator and proof mass. Due to the compliant mechanism, the proposed energy harvester is capable of amplifying machine vibration velocity for a dedicated electromagnetic generator, largely increasing the energy density. The harvester prototype is also fabricated and experimentally characterized to verify its effectiveness. When operating at its natural frequency in a low base amplitude, 0.001 in (25.4μm) at 19.4 Hz, during lab tests, the harvester has been shown to produce up to 0.91 V AC open voltage, and a maximum power of 2 mW, amplifying the relative proof mass velocity by approximately 5.4 times. In addition, a mathematical model is created based on the pseudo-rigid-body dynamics and the analysis matches closely with experiments. The proposed harvester was designed using vibration data from nuclear power plants. Further steps for improving such a design are given for broader applications.

DFT simulations and vibrational spectra of 2-amino-2-methyl-1,3-propanediol

NASA Astrophysics Data System (ADS)

Renuga Devi, T. S.; Sharmi kumar, J.; Ramkumaar, G. R.

2014-12-01

The FTIR and FT-Raman spectra of 2-amino-2-methyl-1,3-propanediol were recorded in the regions 4000-400 cm-1 and 4000-50 cm-1 respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and density functional method (B3LYP) with the augmented-correlation consistent-polarized valence double zeta (aug-cc-pVDZ) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed on the basis of the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Mulliken charges were calculated using both Hartee-Fock and density functional method using the aug-cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge-Independent Atomic Orbital (GIAO) method and were compared with experimental results.

Experimental study and finite element analysis of wind-induced vibration of modal car based on fluid-structure interaction

NASA Astrophysics Data System (ADS)

Tao, Li-li; Du, Guang-sheng; Liu, Li-ping; Liu, Yong-hui; Shao, Zhu-feng

2013-02-01

The wind-induced vibration of the front windshield concerns the traffic safety and the aerodynamic characteristics of cars. In this paper, the numerical simulation and the experiment are combined to study the wind-induced vibrations of the front windshield at different speeds of a van-body model bus. The Fluid-Structure Interaction (FSI) model is used for the finite element analysis of the vibration characteristics of the front windshield glass in the travelling process, and the wind-induced vibration response characteristics of the glass is obtained. A wind-tunnel experiment with an eddy current displacement sensor is carried out to study the deformation of the windshield at different wind speeds, and to verify the numerical simulation results. It is shown that the windshield of the model bus windshield undergoes a noticeable deformation as the speed changes, and from the deformation curve obtained, it is seen that in the accelerating process, the deformation of the glass increases as the speed increases, and with the speed being stablized, it also tends to a certain value. The results of this study can provide a scientific basis for the safety design of the windshield and the body.

Vibration analysis of angle-ply laminated composite plates with an embedded piezoceramic layer.

PubMed

Lin, Hsien-Yang; Huang, Jin-Hung; Ma, Chien-Ching

2003-09-01

An optical full-field technique, called amplitude-fluctuation electronic speckle pattern interferometry (AF-ESPI), is used in this study to investigate the force-induced transverse vibration of an angle-ply laminated composite embedded with a piezoceramic layer (piezolaminated plates). The piezolaminated plates are excited by applying time-harmonic voltages to the embedded piezoceramic layer. Because clear fringe patterns will appear only at resonant frequencies, both the resonant frequencies and mode shapes of the vibrating piezolaminated plates with five different fiber orientation angles are obtained by the proposed AF-ESPI method. A laser Doppler vibrometer (LDV) system that has the advantage of high resolution and broad dynamic range also is applied to measure the frequency response of piezolaminated plates. In addition to the two proposed optical techniques, numerical computations based on a commercial finite element package are presented for comparison with the experimental results. Three different numerical formulations are used to evaluate the vibration characteristics of piezolaminated plates. Good agreements of the measured data by the optical method and the numerical results predicted by the finite element method (FEM) demonstrate that the proposed methodology in this study is a powerful tool for the vibration analysis of piezolaminated plates.

Including thermal disorder of hydrogen bonding to describe the vibrational circular dichroism spectrum of zwitterionic L-alanine in water.

PubMed

Orestes, Ednilsom; Bistafa, Carlos; Rivelino, Roberto; Canuto, Sylvio

2015-05-28

The vibrational circular dichroism (VCD) spectrum of l-alanine amino acid in aqueous solution in ambient conditions has been studied. The emphasis has been placed on the inclusion of the thermal disorder of the solute-solvent hydrogen bonds that characterize the aqueous solution condition. A combined and sequential use of molecular mechanics and quantum mechanics was adopted. To calculate the average VCD spectrum, the DFT B3LYP/6-311++G(d,p) level of calculation was employed, over one-hundred configurations composed of the solute plus all water molecules making hydrogen bonds with the solute. Simplified considerations including only four explicit solvent molecules and the polarizable continuum model were also made for comparison. Considering the large number of vibration frequencies with only limited experimental results a direct comparison is presented, when possible, and in addition a statistical analysis of the calculated values was performed. The results are found to be in line with the experiment, leading to the conclusion that including thermal disorder may improve the agreement of the vibrational frequencies with experimental results, but the thermal effects may be of greater value in the calculations of the rotational strengths.

Experimental research on a vibration isolation platform for momentum wheel assembly

NASA Astrophysics Data System (ADS)

Zhou, Weiyong; Li, Dongxu

2013-03-01

This paper focuses on experimental research on a vibration isolation platform for momentum wheel assembly (MWA). A vibration isolation platform, consisting of four folded beams, was designed to isolate the microvibrations produced by MWA during operation. The performance of the platform was investigated with an impact test to verify the natural frequencies and damping coefficients of the system when the MWA was at rest, and with a measurement system consisting of a Kistler table and an optical tabletop to monitor the microvibrations produced when the MWA operated at stable speed. The results show that although the sixth natural frequency of the system is 26.29 Hz (1577 rev/min) when the MWA is at rest, the critical speed occurs at 2600 rev/min due to the gyroscopic effect of the flywheel, and that the platform can effectively isolate the high frequency disturbances in the 100-300 Hz range in all six degrees of freedom. Thus, the gyroscopic effect force deserves more attention in the design and analysis of vibration isolation platform for rotating wheel assembly, and the platform in this paper is particularly effective for MWA, which generally operates at high rotating speed range.

Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations.

PubMed

Sangeetha, V; Govindarajan, M; Kanagathara, N; Marchewka, M K; Gunasekaran, S; Anbalagan, G

2014-05-05

Melaminium bis(trifluoroacetate) trihydrate (MTFA), an organic material has been synthesized and single crystals of MTFA have been grown by the slow solvent evaporation method at room temperature. X-ray powder diffraction analysis confirms that MTFA crystal belongs to the monoclinic system with space group P2/c. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets. The X-ray diffraction data have been compared with the data of optimized molecular structure. The theoretical results show that the crystal structure can be reproduced by optimized geometry and the vibrational frequencies show good agreement with the experimental values. The nuclear magnetic resonance (NMR) chemical shift of the molecule has been calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. HOMO-LUMO, and other related molecular and electronic properties are calculated. The Mulliken and NBO charges have also been calculated and interpreted. Copyright © 2014 Elsevier B.V. All rights reserved.

The influence of material anisotropy on vibration at onset in a three-dimensional vocal fold model

PubMed Central

Zhang, Zhaoyan

2014-01-01

Although vocal folds are known to be anisotropic, the influence of material anisotropy on vocal fold vibration remains largely unknown. Using a linear stability analysis, phonation onset characteristics were investigated in a three-dimensional anisotropic vocal fold model. The results showed that isotropic models had a tendency to vibrate in a swing-like motion, with vibration primarily along the superior-inferior direction. Anterior-posterior (AP) out-of-phase motion was also observed and large vocal fold vibration was confined to the middle third region along the AP length. In contrast, increasing anisotropy or increasing AP-transverse stiffness ratio suppressed this swing-like motion and allowed the vocal fold to vibrate in a more wave-like motion with strong medial-lateral motion over the entire medial surface. Increasing anisotropy also suppressed the AP out-of-phase motion, allowing the vocal fold to vibrate in phase along the entire AP length. Results also showed that such improvement in vibration pattern was the most effective with large anisotropy in the cover layer alone. These numerical predictions were consistent with previous experimental observations using self-oscillating physical models. It was further hypothesized that these differences may facilitate complete glottal closure in finite-amplitude vibration of anisotropic models as observed in recent experiments. PMID:24606284

Effective potentials for H2O-He and H2O-Ar systems. Isotropic induction-dispersion potentials

NASA Astrophysics Data System (ADS)

Starikov, Vitali I.; Petrova, Tatiana M.; Solodov, Alexander M.; Solodov, Alexander A.; Deichuli, Vladimir M.

2017-05-01

The vibrational and rotational dependence of the effective isotropic interaction potential of H2O-He and H2O-Ar systems, taken in the form of Lennard-Jones 6-12 potential has been analyzed. The analysis is based on the experimental line broadening (γ) and line shift (δ) coefficients obtained for different vibrational bands of H2O molecule perturbed by He and Ar. The first and second derivatives of the function C(1)(q) for the long-range part of the induction-dispersion potential with respect to the dimensionless normal coordinates q were calculated using literature information for the dipole moment and mean polarizability functions μ(q) and α(q), respectively. These derivatives have been used in the calculations of the quantities which determine the vibrational and rotational dependence of the long-range part of the effective isotropic potential. The optimal set of the derivatives for the function C(1)(q) is proposed. The comparison with the experimental data has been performed.

Cryogenic terahertz spectrum of (+)-methamphetamine hydrochloride and assignment using solid-state density functional theory.

PubMed

Hakey, Patrick M; Allis, Damian G; Ouellette, Wayne; Korter, Timothy M

2009-04-30

The cryogenic terahertz spectrum of (+)-methamphetamine hydrochloride from 10.0 to 100.0 cm(-1) is presented, as is the complete structural analysis and vibrational assignment of the compound using solid-state density functional theory. This cryogenic investigation reveals multiple spectral features that were not previously reported in room-temperature terahertz studies of the title compound. Modeling of the compound employed eight density functionals utilizing both solid-state and isolated-molecule methods. The results clearly indicate the necessity of solid-state simulations for the accurate assignment of solid-state THz spectra. Assignment of the observed spectral features to specific atomic motions is based on the BP density functional, which provided the best-fit solid-state simulation of the experimental spectrum. The seven experimental spectral features are the result of thirteen infrared-active vibrational modes predicted at a BP/DNP level of theory with more than 90% of the total spectral intensity associated with external crystal vibrations.

Investigation of Buckling Phenomenon Induced by Growth of Vertebral Bodies Using a Mechanical Spine Model

NASA Astrophysics Data System (ADS)

Sasaoka, Ryu; Azegami, Hideyuki; Murachi, Shunji; Kitoh, Junzoh; Ishida, Yoshito; Kawakami, Noriaki; Makino, Mitsunori; Matsuyama, Yukihiro

A hypothesis that idiopathic scoliosis is a buckling phenomenon of the fourth or sixth mode, which is the second or third lateral bending mode, induced by the growth of vertebral bodies was presented in a previous paper by the authors using numerical simulations with a finite-element model of the spine. This paper presents experimental proof of the buckling phenomenon using mechanical spine models constructed with the geometrical data of the finite-element model used in a previous work. Using three spine mechanical models with different materials at intervertebral joints, the change in the natural vibration eigenvalue of the second lateral bending mode with the growth of vertebral bodies was measured by experimental modal analysis. From the result, it was observed that natural vibration eigenvalue decreased with the growth of vertebral bodies. Since the increase in primary factor inducing the buckling phenomenon decreases natural vibration eigenvalue, the obtained result confirms the buckling hypothesis.

Counteracting moment device for reduction of earthquake-induced excursions of multi-level buildings.

PubMed

Nagaya, K; Fukushima, T; Kosugi, Y

1999-05-01

A vibration-control mechanism for beams and columns was presented in our previous report in which the earthquake force was transformed into a vibration-control force by using a gear train mechanism. In our previous report, however, only the principle of transforming the earthquake force into the control force was presented; the discussion for real structures and the design method were not presented. The present article provides a theoretical analysis of the column which is used in multi-layered buildings. Experimental tests were carried out for a model of multi-layered buildings in the frequency range of a principal earthquake wave. Theoretical results are compared to the experimental data. The optimal design of the control mechanism, which is of importance in the column design, is presented. Numerical calculations are carried out for the optimal design. It is shown that vibrations of the column involving the mechanism are suppressed remarkably. The optimal design method and the analytical results are applicable to the design of the column.

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.

Distributed fiber sparse-wideband vibration sensing by sub-Nyquist additive random sampling

NASA Astrophysics Data System (ADS)

Zhang, Jingdong; Zheng, Hua; Zhu, Tao; Yin, Guolu; Liu, Min; Bai, Yongzhong; Qu, Dingrong; Qiu, Feng; Huang, Xianbing

2018-05-01

The round trip time of the light pulse limits the maximum detectable vibration frequency response range of phase-sensitive optical time domain reflectometry ({\\phi}-OTDR). Unlike the uniform laser pulse interval in conventional {\\phi}-OTDR, we randomly modulate the pulse interval, so that an equivalent sub-Nyquist additive random sampling (sNARS) is realized for every sensing point of the long interrogation fiber. For an {\\phi}-OTDR system with 10 km sensing length, the sNARS method is optimized by theoretical analysis and Monte Carlo simulation, and the experimental results verify that a wide-band spars signal can be identified and reconstructed. Such a method can broaden the vibration frequency response range of {\\phi}-OTDR, which is of great significance in sparse-wideband-frequency vibration signal detection, such as rail track monitoring and metal defect detection.

Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C–H Region of DMSO as a Case Study

DOE PAGES

Fischer, Sean A.; Ueltschi, Tyler W.; El-Khoury, Patrick Z.; ...

2015-07-29

Carbon-hydrogen (C-H) vibration modes serve as key probes in the chemical identification of hydrocarbons and in vibrational sum-frequency generation (SFG) spectroscopy of hydrocarbons at the liquid/gas interface. Their assignments pose a challenge from a theoretical viewpoint. Here in this work, we present a detailed study of the C-H stretching region of dimethyl sulfoxide (DMSO) using a new Gaussian basis set- based ab initio molecular dynamics (AIMD) module that we have implemented in the NWChem computational chemistry program. By combining AIMD simulations and static normal mode analysis, we interpret experimental infrared and Raman spectra and explore the role of anharmonic effectsmore » in this system. Our anharmonic normal mode analysis of the in-phase and out-of-phase symmetric C-H stretching modes challenges the previous experimental assignment of the shoulder in the symmetric C-H stretching peak as an overtone or Fermi resonance. In addition, our AIMD simulations also show significant broadening of the in-phase symmetric C-H stretching resonance, which suggests that the experimentally observed shoulder is due to thermal broadening of the symmetric stretching resonance.« less

Experimental and theoretical spectroscopic studies of anticancer drug rosmarinic acid using HF and density functional theory.

PubMed

Mariappan, G; Sundaraganesan, N; Manoharan, S

2012-11-01

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of anticancer drug of rosmarinic acid. The optimized molecular structure, atomic charges, vibrational frequencies, natural bond orbital analysis and ultraviolet-visible spectral interpretation of rosmarinic acid have been studied by performing HF and DFT/B3LYP/6-31G(d,p) level of theory. The FT-IR (solid and solution phase), FT-Raman (solid phase) spectra were recorded in the region 4000-400 and 3500-50 cm(-1), respectively. The UV-Visible absorption spectra of the compound that dissolved in ethanol were recorded in the range of 200-800 nm. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. Copyright © 2012 Elsevier B.V. All rights reserved.

Experimental Modal Analysis and Dynaic Strain Fiber Bragg Gratings for Structural Health Monitoring of Composite Aerospace Structures

NASA Astrophysics Data System (ADS)

Panopoulou, A.; Fransen, S.; Gomez Molinero, V.; Kostopoulos, V.

2012-07-01

The objective of this work is to develop a new structural health monitoring system for composite aerospace structures based on dynamic response strain measurements and experimental modal analysis techniques. Fibre Bragg Grating (FBG) optical sensors were used for monitoring the dynamic response of the composite structure. The structural dynamic behaviour has been numerically simulated and experimentally verified by means of vibration testing. The hypothesis of all vibration tests was that actual damage in composites reduces their stiffness and produces the same result as mass increase produces. Thus, damage was simulated by slightly varying locally the mass of the structure at different zones. Experimental modal analysis based on the strain responses was conducted and the extracted strain mode shapes were the input for the damage detection expert system. A feed-forward back propagation neural network was the core of the damage detection system. The features-input to the neural network consisted of the strain mode shapes, extracted from the experimental modal analysis. Dedicated training and validation activities were carried out based on the experimental results. The system showed high reliability, confirmed by the ability of the neural network to recognize the size and the position of damage on the structure. The experiments were performed on a real structure i.e. a lightweight antenna sub- reflector, manufactured and tested at EADS CASA ESPACIO. An integrated FBG sensor network, based on the advantage of multiplexing, was mounted on the structure with optimum topology. Numerical simulation of both structures was used as a support tool at all the steps of the work. Potential applications for the proposed system are during ground qualification extensive tests of space structures and during the mission as modal analysis tool on board, being able via the FBG responses to identify a potential failure.

Finite-Element Vibration Analysis and Modal Testing of Graphite Epoxy Tubes and Correlation Between the Data

NASA Technical Reports Server (NTRS)

Taleghani, Barmac K.; Pappa, Richard S.

1996-01-01

Structural materials in the form of graphite epoxy composites with embedded rubber layers are being used to reduce vibrations in rocket motor tubes. Four filament-wound, graphite epoxy tubes were studied to evaluate the effects of the rubber layer on the modal parameters (natural vibration frequencies, damping, and mode shapes). Tube 1 contained six alternating layers of 30-degree helical wraps and 90-degree hoop wraps. Tube 2 was identical to tube 1 with the addition of an embedded 0.030-inch-thick rubber layer. Tubes 3 and 4 were identical to tubes 1 and 2, respectively, with the addition of a Textron Kelpoxy elastomer. This report compares experimental modal parameters obtained by impact testing with analytical modal parameters obtained by NASTRAN finite-element analysis. Four test modes of tube 1 and five test modes of tube 3 correlate highly with corresponding analytical predictions. Unsatisfactory correlation of test and analysis results occurred for tubes 2 and 4 and these comparisons are not shown. Work is underway to improve the analytical models of these tubes. Test results clearly show that the embedded rubber layers significantly increase structural modal damping as well as decrease natural vibration frequencies.

Tacholess order-tracking approach for wind turbine gearbox fault detection

NASA Astrophysics Data System (ADS)

Wang, Yi; Xie, Yong; Xu, Guanghua; Zhang, Sicong; Hou, Chenggang

2017-09-01

Monitoring of wind turbines under variable-speed operating conditions has become an important issue in recent years. The gearbox of a wind turbine is the most important transmission unit; it generally exhibits complex vibration signatures due to random variations in operating conditions. Spectral analysis is one of the main approaches in vibration signal processing. However, spectral analysis is based on a stationary assumption and thus inapplicable to the fault diagnosis of wind turbines under variable-speed operating conditions. This constraint limits the application of spectral analysis to wind turbine diagnosis in industrial applications. Although order-tracking methods have been proposed for wind turbine fault detection in recent years, current methods are only applicable to cases in which the instantaneous shaft phase is available. For wind turbines with limited structural spaces, collecting phase signals with tachometers or encoders is difficult. In this study, a tacholess order-tracking method for wind turbines is proposed to overcome the limitations of traditional techniques. The proposed method extracts the instantaneous phase from the vibration signal, resamples the signal at equiangular increments, and calculates the order spectrum for wind turbine fault identification. The effectiveness of the proposed method is experimentally validated with the vibration signals of wind turbines.

A High-Speed Vision-Based Sensor for Dynamic Vibration Analysis Using Fast Motion Extraction Algorithms.

PubMed

Zhang, Dashan; Guo, Jie; Lei, Xiujun; Zhu, Changan

2016-04-22

The development of image sensor and optics enables the application of vision-based techniques to the non-contact dynamic vibration analysis of large-scale structures. As an emerging technology, a vision-based approach allows for remote measuring and does not bring any additional mass to the measuring object compared with traditional contact measurements. In this study, a high-speed vision-based sensor system is developed to extract structure vibration signals in real time. A fast motion extraction algorithm is required for this system because the maximum sampling frequency of the charge-coupled device (CCD) sensor can reach up to 1000 Hz. Two efficient subpixel level motion extraction algorithms, namely the modified Taylor approximation refinement algorithm and the localization refinement algorithm, are integrated into the proposed vision sensor. Quantitative analysis shows that both of the two modified algorithms are at least five times faster than conventional upsampled cross-correlation approaches and achieve satisfactory error performance. The practicability of the developed sensor is evaluated by an experiment in a laboratory environment and a field test. Experimental results indicate that the developed high-speed vision-based sensor system can extract accurate dynamic structure vibration signals by tracking either artificial targets or natural features.

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.

Experimental measurements on transverse vibration characteristics of piezoceramic rectangular plates by optical methods

NASA Astrophysics Data System (ADS)

Ma, Chien-Ching; Lin, Hsien-Yang

2005-09-01

This study provides two non-contact optical techniques to investigate the transverse vibration characteristics of piezoceramic rectangular plates in resonance. These methods, including the amplitude-fluctuation electronic speckle pattern interferometry (AF-ESPI) and laser Doppler vibrometer (LDV), are full-field measurement for AF-ESPI and point-wise displacement measurement for LDV, respectively. The edges of these piezoceramic rectangular plates may either be fixed or free. Both resonant frequencies and mode shapes of vibrating piezoceramic plates can be obtained simultaneously by AF-ESPI. Excellent quality of the interferometric fringe patterns for the mode shapes is obtained. In the LDV system, a built-in dynamic signal analyzer (DSA) composed of DSA software and a plug-in waveform generator board can provide the piezoceramic plates with the swept-sine excitation signal, whose gain at corresponding frequencies is analyzed by the DSA software. The peaks appeared in the frequency response curve are resonant frequencies. In addition to these optical methods, the numerical computation based on the finite element analysis is used to verify the experimental results. Good agreements of the mode shapes and resonant frequencies are obtained for experimental and numerical results.

Adaptive Multi-Layer LMS Controller Design and Application to Active Vibration Suppression on a Truss and Proposed Impact Analysis Technique

NASA Technical Reports Server (NTRS)

Barney, Timothy A.; Shin, Y. S.; Agrawal, B. N.

2001-01-01

This research develops an adaptive controller that actively suppresses a single frequency disturbance source at a remote position and tests the system on the NPS Space Truss. The experimental results are then compared to those predicted by an ANSYS finite element model. The NPS space truss is a 3.7-meter long truss that simulates a space-borne appendage with sensitive equipment mounted at its extremities. One of two installed piezoelectric actuators and an Adaptive Multi-Layer LMS control law were used to effectively eliminate an axial component of the vibrations induced by a linear proof mass actuator mounted at one end of the truss. Experimental and analytical results both demonstrate reductions to the level of system noise. Vibration reductions in excess of 50dB were obtained through experimentation and over 100dB using ANSYS, demonstrating the ability to model this system with a finite element model. This report also proposes a method to use distributed quartz accelerometers to evaluate the location, direction, and energy of impacts on the NPS space truss using the dSPACE data acquisition and processing system to capture the structural response and compare it to known reference Signals.

Experimental study on cross-sensitivity of temperature and vibration of embedded fiber Bragg grating sensors

NASA Astrophysics Data System (ADS)

Chen, Tao; Ye, Meng-li; Liu, Shu-liang; Deng, Yan

2018-03-01

In view of the principle for occurrence of cross-sensitivity, a series of calibration experiments are carried out to solve the cross-sensitivity problem of embedded fiber Bragg gratings (FBGs) using the reference grating method. Moreover, an ultrasonic-vibration-assisted grinding (UVAG) model is established, and finite element analysis (FEA) is carried out under the monitoring environment of embedded temperature measurement system. In addition, the related temperature acquisition tests are set in accordance with requirements of the reference grating method. Finally, comparative analyses of the simulation and experimental results are performed, and it may be concluded that the reference grating method may be utilized to effectively solve the cross-sensitivity of embedded FBGs.

Marvel Analysis of the Measured High-resolution Rovibronic Spectra of TiO

NASA Astrophysics Data System (ADS)

McKemmish, Laura K.; Masseron, Thomas; Sheppard, Samuel; Sandeman, Elizabeth; Schofield, Zak; Furtenbacher, Tibor; Császár, Attila G.; Tennyson, Jonathan; Sousa-Silva, Clara

2017-02-01

Accurate, experimental rovibronic energy levels, with associated labels and uncertainties, are reported for 11 low-lying electronic states of the diatomic {}48{{Ti}}16{{O}} molecule, determined using the Marvel (Measured Active Rotational-Vibrational Energy Levels) algorithm. All levels are based on lines corresponding to critically reviewed and validated high-resolution experimental spectra taken from 24 literature sources. The transition data are in the 2-22,160 cm-1 region. Out of the 49,679 measured transitions, 43,885 are triplet-triplet, 5710 are singlet-singlet, and 84 are triplet-singlet transitions. A careful analysis of the resulting experimental spectroscopic network (SN) allows 48,590 transitions to be validated. The transitions determine 93 vibrational band origins of {}48{{Ti}}16{{O}}, including 71 triplet and 22 singlet ones. There are 276 (73) triplet-triplet (singlet-singlet) band-heads derived from Marvel experimental energies, 123(38) of which have never been assigned in low- or high-resolution experiments. The highest J value, where J stands for the total angular momentum, for which an energy level is validated is 163. The number of experimentally derived triplet and singlet {}48{{Ti}}16{{O}} rovibrational energy levels is 8682 and 1882, respectively. The lists of validated lines and levels for {}48{{Ti}}16{{O}} are deposited in the supporting information to this paper.

Design, analysis and testing of a new piezoelectric tool actuator for elliptical vibration turning

NASA Astrophysics Data System (ADS)

Lin, Jieqiong; Han, Jinguo; Lu, Mingming; Yu, Baojun; Gu, Yan

2017-08-01

A new piezoelectric tool actuator (PETA) for elliptical vibration turning has been developed based on a hybrid flexure hinge connection. Two double parallel four-bar linkage mechanisms and two right circular flexure hinges were chosen to guide the motion. The two input displacement directional stiffness were modeled according to the principle of virtual work modeling method and the kinematic analysis was conducted theoretically. Finite element analysis was used to carry out static and dynamic analyses. To evaluate the performance of the developed PETA, off-line experimental tests were carried out to investigate the step responses, motion strokes, resolutions, parasitic motions, and natural frequencies of the PETA along the two input directions. The relationship between input displacement and output displacement, as well as the tool tip’s elliptical trajectory in different phase shifts was analyzed. By using the developed PETA mechanism, micro-dimple patterns were generated as the preliminary application to demonstrate the feasibility and efficiency of PETA for elliptical vibration turning.

Vibration study of a vehicle suspension assembly with the finite element method

NASA Astrophysics Data System (ADS)

Cătălin Marinescu, Gabriel; Castravete, Ştefan-Cristian; Dumitru, Nicolae

2017-10-01

The main steps of the present work represent a methodology of analysing various vibration effects over suspension mechanical parts of a vehicle. A McPherson type suspension from an existing vehicle was created using CAD software. Using the CAD model as input, a finite element model of the suspension assembly was developed. Abaqus finite element analysis software was used to pre-process, solve, and post-process the results. Geometric nonlinearities are included in the model. Severe sources of nonlinearities such us friction and contact are also included in the model. The McPherson spring is modelled as linear spring. The analysis include several steps: preload, modal analysis, the reduction of the model to 200 generalized coordinates, a deterministic external excitation, a random excitation that comes from different types of roads. The vibration data used as an input for the simulation were previously obtained by experimental means. Mathematical expressions used for the simulation were also presented in the paper.

Attenuation of cryocooler induced vibration using multimodal tuned dynamic absorbers

NASA Astrophysics Data System (ADS)

Veprik, Alexander; Babitsky, Vladimir; Tuito, Avi

2017-05-01

Modern infrared imagers often rely on split Stirling linear cryocoolers comprising compressor and expander, the relative position of which is governed by the optical design and packaging constraints. A force couple generated by imbalanced reciprocation of moving components inside both compressor and expander result in cryocooler induced vibration comprising angular and translational tonal components manifesting itself in the form of line of sight jitter and dynamic defocusing. Since linear cryocooler is usually driven at a fixed and precisely adjustable frequency, a tuned dynamic absorber is a well suited tool for vibration control. It is traditionally made in the form of lightweight single degree of freedom undamped mechanical resonator, the frequency of which is essentially matched with the driving frequency or vice versa. Unfortunately, the performance of such a traditional approach is limited in terms of simultaneous attenuating translational and angular components of cooler induced vibration. The authors are enhancing the traditional concept and consider multimodal tuned dynamic absorber made in the form of weakly damped mechanical resonator, where the frequencies of useful dynamic modes are essentially matched with the driving frequency. Dynamic analysis and experimental testing show that the dynamic reactions (forces and moments) produced by such a device may simultaneously attenuate both translational and angular components of cryocoolerinduced vibration. The authors are considering different embodiments and their suitability for different packaging concepts. The outcomes of theoretical predictions are supported by full scale experimentation.

The control of flexible structure vibrations using a cantilevered adaptive truss

NASA Technical Reports Server (NTRS)

Wynn, Robert H., Jr.; Robertshaw, Harry H.

1991-01-01

Analytical and experimental procedures and design tools are presented for the control of flexible structure vibrations using a cantilevered adaptive truss. Simulated and experimental data are examined for three types of structures: a slender beam, a single curved beam, and two curved beams. The adaptive truss is shown to produce a 6,000-percent increase in damping, demonstrating its potential in vibration control. Good agreement is obtained between the simulated and experimental data, thus validating the modeling methods.

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

Fischer, Sean A.; Ueltschi, Tyler W.; El-Khoury, Patrick Z.

Carbon-hydrogen (C-H) vibration modes serve as key probes in the chemical identification of hydrocarbons and in vibrational sum-frequency generation (SFG) spectroscopy of hydrocarbons at the liquid/gas interface. Their assignments pose a challenge from a theoretical viewpoint. Here in this work, we present a detailed study of the C-H stretching region of dimethyl sulfoxide (DMSO) using a new Gaussian basis set- based ab initio molecular dynamics (AIMD) module that we have implemented in the NWChem computational chemistry program. By combining AIMD simulations and static normal mode analysis, we interpret experimental infrared and Raman spectra and explore the role of anharmonic effectsmore » in this system. Our anharmonic normal mode analysis of the in-phase and out-of-phase symmetric C-H stretching modes challenges the previous experimental assignment of the shoulder in the symmetric C-H stretching peak as an overtone or Fermi resonance. In addition, our AIMD simulations also show significant broadening of the in-phase symmetric C-H stretching resonance, which suggests that the experimentally observed shoulder is due to thermal broadening of the symmetric stretching resonance.« less

Noise and diffusion of a vibrated self-propelled granular particle

NASA Astrophysics Data System (ADS)

Walsh, Lee; Wagner, Caleb G.; Schlossberg, Sarah; Olson, Christopher; Baskaran, Aparna; Menon, Narayanan

Granular materials are an important physical realization of active matter. In vibration-fluidized granular matter, both diffusion and self-propulsion derive from the same collisional forcing, unlike many other active systems where there is a clean separation between the origin of single-particle mobility and the coupling to noise. Here we present experimental studies of single-particle motion in a vibrated granular monolayer, along with theoretical analysis that compares grain motion at short and long time scales to the assumptions and predictions, respectively, of the active Brownian particle (ABP) model. The results demonstrate that despite the unique relation between noise and propulsion, granular media do show the generic features predicted by the ABP model and indicate that this is a valid framework to predict collective phenomena. Additionally, our scheme of analysis for validating the inputs and outputs of the model can be applied to other granular and non-granular systems.

N-propyl nitrate vibrational spectrum analysis using DFT B3LYP quantum-chemical method

NASA Astrophysics Data System (ADS)

Shaikhullina, R. M.; Hrapkovsky, G. M.; Shaikhullina, M. M.

2018-05-01

Calculation of a molecular structure, conformation and related vibrational spectra of the n- propyl nitrate C3H7NO3 was carried out by means of density functional theory (DFT) by employing the Gaussian 03 package. The molecular geometries were fully optimized by using the Becker's three-parameter hybrid exchange functional combined with the Lee–Yang–Parr correlation functional (B3LYP) and using the 6-31G(d) basis set. By scanning the dihedral angles around C-O and C-C bonds, five energetically most favorable conformers of n-propyl nitrate - TG, TT, GT, GG and G´G forms were found. Vibrational spectra of the most energetically favorable conformers were calculated. The comparative analysis of calculated and experimental spectra is carried out, the spectral features of the conformational state of n-propyl nitrate and the spectral effects of formation of intramolecular hydrogen bonds are established.

Preparation, crystal structure, vibrational spectral and density functional studies of bis (4-nitrophenol)-2,4,6-triamino-1,3,5-triazine monohydrate

NASA Astrophysics Data System (ADS)

Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

2013-10-01

An organic-organic salt, bis (4-nitrophenol) 2,4,6-triamino 1,3,5-triazine monohydrate (BNPM) has been prepared by slow evaporation technique at room temperature. Single crystal X-ray diffraction analysis reveals that the compound crystallizes in triclinic system with centrosymmetric space group P-1. IR and Raman spectra of BNPM have been recorded and analyzed. The study has been extended to confocal Raman spectral analysis. Band assignments have been made for the melamine and p-nitrophenol molecules. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory calculations using Firefly (PC GAMESS) Version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with the experimental one. The Mulliken charges, HOMO-LUMO orbital energies are calculated and analyzed. The chemical structure of the compound was established by 1H NMR and 13C NMR spectra.

A new scenario-based approach to damage detection using operational modal parameter estimates

NASA Astrophysics Data System (ADS)

Hansen, J. B.; Brincker, R.; López-Aenlle, M.; Overgaard, C. F.; Kloborg, K.

2017-09-01

In this paper a vibration-based damage localization and quantification method, based on natural frequencies and mode shapes, is presented. The proposed technique is inspired by a damage assessment methodology based solely on the sensitivity of mass-normalized experimental determined mode shapes. The present method differs by being based on modal data extracted by means of Operational Modal Analysis (OMA) combined with a reasonable Finite Element (FE) representation of the test structure and implemented in a scenario-based framework. Besides a review of the basic methodology this paper addresses fundamental theoretical as well as practical considerations which are crucial to the applicability of a given vibration-based damage assessment configuration. Lastly, the technique is demonstrated on an experimental test case using automated OMA. Both the numerical study as well as the experimental test case presented in this paper are restricted to perturbations concerning mass change.

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.

EFFECT OF A SHORT PERIOD WHOLE BODY VIBRATION WITH 10 HZ ON BLOOD BIOMARKERS IN WISTAR RATS.

PubMed

Monteiro, Milena de Oliveira Bravo; de Sá-Caputo, Danúbia da Cunha; Moreira-Marconi, Eloá; Frederico, Éric Heleno Freire Ferreira; de Sousa-Gonçalves, Cintia Renata; Bernardo, Luciana Camargo; Guimarães, Carlos Alberto Sampaio; Bernardo-Filho, Mario

2017-01-01

Exposure to whole body vibration exercises (WBVE), besides some biological effects, causes alterations in the concentration of some blood biomarkers. The aim of this study is to evaluate the action of vibration (10 Hz) of WBVE on the concentration of blood biomarkers in Wistar rats. Wistar rats were divided in 2 groups. The experimental group (EG) was subjected to vibrations of 10Hz (one min per day, one week, total time of seven min), while the control group (CG) has not experienced vibration. Samples of whole blood were drawn for biochemical analysis of the concentration of total cholesterol, triglycerides, HDL, LDL, VLDL, glucose, CPK, albumin, alkaline phosphates, TGP, TGO, γGT, lipase, amylase, urea and creatinine. White blood cell count and a platelet-hemogram were also performed. Significant (p<0.05) increase in TGP, TGO and white blood cells and decrease in LDL concentration was found after exposure of 10Hz mechanical vibration. Although these findings were obtained with rats, they might contribute to try to understand better these mechanisms that occur following exposure to a frequency of 10Hz.

Dependence of calculated postshock thermodynamic variables on vibrational equilibrium and input uncertainty

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

Campbell, Matthew Frederick; Owen, Kyle G.; Davidson, David F.

The purpose of this article is to explore the dependence of calculated postshock thermodynamic properties in shock tube experiments upon the vibrational state of the test gas and upon the uncertainties inherent to calculation inputs. This paper first offers a comparison between state variables calculated according to a Rankine–Hugoniot–equation-based algorithm, known as FROSH, and those derived from shock tube experiments on vibrationally nonequilibrated gases. It is shown that incorrect vibrational relaxation assumptions could lead to errors in temperature as large as 8% for 25% oxygen/argon mixtures at 3500 K. Following this demonstration, this article employs the algorithm to show themore » importance of correct vibrational equilibration assumptions, noting, for instance, that errors in temperature of up to about 2% at 3500 K may be generated for 10% nitrogen/argon mixtures if vibrational relaxation is not treated properly. Lastly, this article presents an extensive uncertainty analysis, showing that postshock temperatures can be calculated with root-of-sum-of-square errors of better than ±1% given sufficiently accurate experimentally measured input parameters.« less

Dependence of calculated postshock thermodynamic variables on vibrational equilibrium and input uncertainty

DOE PAGES

Campbell, Matthew Frederick; Owen, Kyle G.; Davidson, David F.; ...

2017-01-30

The purpose of this article is to explore the dependence of calculated postshock thermodynamic properties in shock tube experiments upon the vibrational state of the test gas and upon the uncertainties inherent to calculation inputs. This paper first offers a comparison between state variables calculated according to a Rankine–Hugoniot–equation-based algorithm, known as FROSH, and those derived from shock tube experiments on vibrationally nonequilibrated gases. It is shown that incorrect vibrational relaxation assumptions could lead to errors in temperature as large as 8% for 25% oxygen/argon mixtures at 3500 K. Following this demonstration, this article employs the algorithm to show themore » importance of correct vibrational equilibration assumptions, noting, for instance, that errors in temperature of up to about 2% at 3500 K may be generated for 10% nitrogen/argon mixtures if vibrational relaxation is not treated properly. Lastly, this article presents an extensive uncertainty analysis, showing that postshock temperatures can be calculated with root-of-sum-of-square errors of better than ±1% given sufficiently accurate experimentally measured input parameters.« less

Temperature dependence of the intensity of the vibration-rotational absorption band ν2 of H2O trapped in an argon matrix

NASA Astrophysics Data System (ADS)

Pitsevich, G.; Doroshenko, I.; Malevich, A..; Shalamberidze, E.; Sapeshko, V.; Pogorelov, V.; Pettersson, L. G. M.

2017-02-01

Using two sets of effective rotational constants for the ground (000) and the excited bending (010) vibrational states the calculation of frequencies and intensities of vibration-rotational transitions for J″ = 0 - 2; and J‧ = 0 - 3; was carried out in frame of the model of a rigid asymmetric top for temperatures from 0 to 40 K. The calculation of the intensities of vibration-rotational absorption bands of H2O in an Ar matrix was carried out both for thermodynamic equilibrium and for the case of non-equilibrium population of para- and ortho-states. For the analysis of possible interaction of vibration-rotational and translational motions of a water molecule in an Ar matrix by 3D Schrödinger equation solving using discrete variable representation (DVR) method, calculations of translational frequencies of H2O in a cage formed after one argon atom deleting were carried out. The results of theoretical calculations were compared to experimental data taken from literature.

A method to identify the main mode of machine tool under operating conditions

NASA Astrophysics Data System (ADS)

Wang, Daming; Pan, Yabing

2017-04-01

The identification of the modal parameters under experimental conditions is the most common procedure when solving the problem of machine tool structure vibration. However, the influence of each mode on the machine tool vibration in real working conditions remains unknown. In fact, the contributions each mode makes to the machine tool vibration during machining process are different. In this article, an active excitation modal analysis is applied to identify the modal parameters in operational condition, and the Operating Deflection Shapes (ODS) in frequencies of high level vibration that affect the quality of machining in real working conditions are obtained. Then, the ODS is decomposed by the mode shapes which are identified in operational conditions. So, the contributions each mode makes to machine tool vibration during machining process are got by decomposition coefficients. From the previous steps, we can find out the main modes which effect the machine tool more significantly in working conditions. This method was also verified to be effective by experiments.

Electronic Delocalization, Vibrational Dynamics and Energy Transfer in Organic Chromophores

DOE PAGES

Nelson, Tammie Renee; Fernandez Alberti, Sebastian; Roitberg, Adrian; ...

2017-06-12

The efficiency of materials developed for solar energy and technological applications depends on the interplay between molecular architecture and light-induced electronic energy redistribution. The spatial localization of electronic excitations is very sensitive to molecular distortions. Vibrational nuclear motions can couple to electronic dynamics driving changes in localization. The electronic energy transfer among multiple chromophores arises from several distinct mechanisms that can give rise to experimentally measured signals. Atomistic simulations of coupled electron-vibrational dynamics can help uncover the nuclear motions directing energy flow. Through careful analysis of excited state wave function evolution and a useful fragmenting of multichromophore systems, through-bond transportmore » and exciton hopping (through-space) mechanisms can be distinguished. Such insights are crucial in the interpretation of fluorescence anisotropy measurements and can aid materials design. Finally, this Perspective highlights the interconnected vibrational and electronic motions at the foundation of nonadiabatic dynamics where nuclear motions, including torsional rotations and bond vibrations, drive electronic transitions.« less

Vibrationally averaged dipole moments of methane and benzene isotopologues.

PubMed

Arapiraca, A F C; Mohallem, J R

2016-04-14

DFT-B3LYP post-Born-Oppenheimer (finite-nuclear-mass-correction (FNMC)) calculations of vibrationally averaged isotopic dipole moments of methane and benzene, which compare well with experimental values, are reported. For methane, in addition to the principal vibrational contribution to the molecular asymmetry, FNMC accounts for the surprisingly large Born-Oppenheimer error of about 34% to the dipole moments. This unexpected result is explained in terms of concurrent electronic and vibrational contributions. The calculated dipole moment of C6H3D3 is about twice as large as the measured dipole moment of C6H5D. Computational progress is advanced concerning applications to larger systems and the choice of appropriate basis sets. The simpler procedure of performing vibrational averaging on the Born-Oppenheimer level and then adding the FNMC contribution evaluated at the equilibrium distance is shown to be appropriate. Also, the basis set choice is made by heuristic analysis of the physical behavior of the systems, instead of by comparison with experiments.

State-to-State Mode Specificity: Energy Sequestration and Flow Gated by Transition State.

PubMed

Zhao, Bin; Sun, Zhigang; Guo, Hua

2015-12-23

Energy flow and sequestration at the state-to-state level are investigated for a prototypical four-atom reaction, H2 + OH → H + H2O, using a transition-state wave packet (TSWP) method. The product state distribution is found to depend strongly on the reactant vibrational excitation, indicating mode specificity at the state-to-state level. From a local-mode perspective, it is shown that the vibrational excitation of the H2O product derives from two different sources, one attributable to the energy flow along the reaction coordinate into the newly formed OH bond and the other due to the sequestration of the vibrational energy in the OH spectator moiety during the reaction. The analysis provided a unified interpretation of some seemingly contradicting experimental observations. It is further shown that the transfer of vibrational energy from the OH reactant to H2O product is gated by the transition state, accomplished coherently by multiple TSWPs with the corresponding OH vibrational excitation.

The Shock and Vibration Digest. Volume 16, Number 1

DTIC Science & Technology

1984-01-01

investigation of the measure- ment of frequency band average loss factors of structural components for use in the statistical energy analysis method of...stiffness. Matrix methods Key Words: Finite element technique. Statistical energy analysis . Experimental techniques. Framed structures, Com- puter...programs In order to further understand the practical application of the statistical energy analysis , a two section plate-like frame structure is

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.

Study on Unified Chaotic System-Based Wind Turbine Blade Fault Diagnostic System

NASA Astrophysics Data System (ADS)

Kuo, Ying-Che; Hsieh, Chin-Tsung; Yau, Her-Terng; Li, Yu-Chung

At present, vibration signals are processed and analyzed mostly in the frequency domain. The spectrum clearly shows the signal structure and the specific characteristic frequency band is analyzed, but the number of calculations required is huge, resulting in delays. Therefore, this study uses the characteristics of a nonlinear system to load the complete vibration signal to the unified chaotic system, applying the dynamic error to analyze the wind turbine vibration signal, and adopting extenics theory for artificial intelligent fault diagnosis of the analysis signal. Hence, a fault diagnostor has been developed for wind turbine rotating blades. This study simulates three wind turbine blade states, namely stress rupture, screw loosening and blade loss, and validates the methods. The experimental results prove that the unified chaotic system used in this paper has a significant effect on vibration signal analysis. Thus, the operating conditions of wind turbines can be quickly known from this fault diagnostic system, and the maintenance schedule can be arranged before the faults worsen, making the management and implementation of wind turbines smoother, so as to reduce many unnecessary costs.

Dynamic Characteristics of Buildings from Signal Processing of Ambient Vibration

NASA Astrophysics Data System (ADS)

Dobre, Daniela; Sorin Dragomir, Claudiu

2017-10-01

The experimental technique used to determine the dynamic characteristics of buildings is based on records of low intensity oscillations of the building produced by various natural factors, such as permanent agitation type microseismic motions, city traffic, wind etc. The possibility of recording these oscillations is provided by the latest seismic stations (Geosig and Kinemetrics digital accelerographs). The permanent microseismic agitation of the soil is a complex form of stationary random oscillations. The building filters the soil excitation, selects and increases the components of disruptive vibrations corresponding to its natural vibration periods. For some selected buildings, with different instrumentation schemes for the location of sensors (in free-field, at basement, ground floor, roof level), a correlation between the dynamic characteristics resulted from signal processing of ambient vibration and from a theoretical analysis will be presented. The interpretation of recording results could highlight the behavior of the whole structure. On the other hand, these results are compared with those from strong motions, or obtained from a complex dynamic analysis, and they are quite different, but they are explicable.

A CWT-based methodology for piston slap experimental characterization

NASA Astrophysics Data System (ADS)

Buzzoni, M.; Mucchi, E.; Dalpiaz, G.

2017-03-01

Noise and vibration control in mechanical systems has become ever more significant for automotive industry where the comfort of the passenger compartment represents a challenging issue for car manufacturers. The reduction of piston slap noise is pivotal for a good design of IC engines. In this scenario, a methodology has been developed for the vibro-acoustic assessment of IC diesel engines by means of design changes in piston to cylinder bore clearance. Vibration signals have been analysed by means of advanced signal processing techniques taking advantage of cyclostationarity theory. The procedure departs from the analysis of the Continuous Wavelet Transform (CWT) in order to identify a representative frequency band of piston slap phenomenon. Such a frequency band has been exploited as the input data in the further signal processing analysis that involves the envelope analysis of the second order cyclostationary component of the signal. The second order harmonic component has been used as the benchmark parameter of piston slap noise. An experimental procedure of vibrational benchmarking is proposed and verified at different operational conditions in real IC engines actually equipped on cars. This study clearly underlines the crucial role of the transducer positioning when differences among real piston-to-cylinder clearances are considered. In particular, the proposed methodology is effective for the sensors placed on the outer cylinder wall in all the tested conditions.

Fatigue failure of materials under broad band random vibrations

NASA Technical Reports Server (NTRS)

Huang, T. C.; Lanz, R. W.

1971-01-01

The fatigue life of material under multifactor influence of broad band random excitations has been investigated. Parameters which affect the fatigue life are postulated to be peak stress, variance of stress and the natural frequency of the system. Experimental data were processed by the hybrid computer. Based on the experimental results and regression analysis a best predicting model has been found. All values of the experimental fatigue lives are within the 95% confidence intervals of the predicting equation.

Global Analysis of Broadband Rotation and Vibration-Rotation Spectra of Sulfur Dicyanide

NASA Astrophysics Data System (ADS)

Kisiel, Zbigniew; Winnewissser, Manfred; Winnewisser, Brenda P.; De Lucia, Frank C.; Tokaryk, Dennis W.; Billinghurst, Brant E.

2013-06-01

The successful analysis of the quantum monodromy induced features in the rotational spectrum of the NCNCS molecule prompted a quest for similar behaviour in its vibration-rotation spectrum and several high-resolution FT-IR spectra were recorded on the IFS125HR interferometer at the Canadian Light Source. The sulfur dicyanide, S(CN)_2, molecule is a precursor to NCNCS and the analysis of its spectrum proved to be a prerequisite to a search for the elusive NCNCS transitions. The CLS spectra provided the opportunity to augment the previous extensive analysis of the FASSST rotational spectrum of S(CN)_2 with vibration-rotation data, in particular from the ν_4 fundamental at 121 cm^{-1} and its related hot-band series. A global fit of the two data sets allowed retaining the detailed analysis of the previously reported perturbations in the 3ν_4 triad and 4ν_4 tetrad of states, while allowing for determination of precise energies of all low-lying vibrational states of S(CN)_2. In this way we have determined wavenumbers for five lowest fundamentals of this experimentally difficult molecule and obtained an extensive set of benchmark data for calibration of anharmonic force field calculations of such quantities as the vibration-rotation changes in rotational constants, and anharmonicity coefficients. Comparisons with results of several such calculations are presented. B.P.Winnewisser, et al., Phys. Chem. Chem. Phys. {12}, 8158 (2010). M.Winnewisser et al., 67^th OSU Symposium on Molecular Spectroscopy, The Ohio State University, Ohio 2012, TF-01. Z.Kisiel et al., J. Mol. Spectrosc. {246}, 39 (2007).

Using frequency response functions to manage image degradation from equipment vibration in the Daniel K. Inouye Solar Telescope

NASA Astrophysics Data System (ADS)

McBride, William R.; McBride, Daniel R.

2016-08-01

The Daniel K Inouye Solar Telescope (DKIST) will be the largest solar telescope in the world, providing a significant increase in the resolution of solar data available to the scientific community. Vibration mitigation is critical in long focal-length telescopes such as the Inouye Solar Telescope, especially when adaptive optics are employed to correct for atmospheric seeing. For this reason, a vibration error budget has been implemented. Initially, the FRFs for the various mounting points of ancillary equipment were estimated using the finite element analysis (FEA) of the telescope structures. FEA analysis is well documented and understood; the focus of this paper is on the methods involved in estimating a set of experimental (measured) transfer functions of the as-built telescope structure for the purpose of vibration management. Techniques to measure low-frequency single-input-single-output (SISO) frequency response functions (FRF) between vibration source locations and image motion on the focal plane are described. The measurement equipment includes an instrumented inertial-mass shaker capable of operation down to 4 Hz along with seismic accelerometers. The measurement of vibration at frequencies below 10 Hz with good signal-to-noise ratio (SNR) requires several noise reduction techniques including high-performance windows, noise-averaging, tracking filters, and spectral estimation. These signal-processing techniques are described in detail.

Reduction of vibration forces transmitted from a radiator cooling fan to a vehicle body

NASA Astrophysics Data System (ADS)

Lim, Jonghyuk; Sim, Woojeong; Yun, Seen; Lee, Dongkon; Chung, Jintai

2018-04-01

This article presents methods for reducing transmitted vibration forces caused by mass unbalance of the radiator cooling fan during vehicle idling. To identify the effects of mass unbalance upon the vibration characteristics, vibration signals of the fan blades were experimentally measured both with and without an added mass. For analyzing the vibration forces transmitted to the vehicle body, a dynamic simulation model was established that reflected the vibration characteristics of the actual system. This process included a method described herein for calculating the equivalent stiffness and the equivalent damping of the shroud stators and rubber mountings. The dynamic simulation model was verified by comparing its results with experimental results of the radiator cooling fan. The dynamic simulation model was used to analyze the transmitted vibration forces at the rubber mountings. Also, a measure was established to evaluate the effects of varying the design parameters upon the transmitted vibration forces. We present design guidelines based on these analyses to reduce the transmitted vibration forces of the radiator cooling fan.

Spectroscopic (FTIR, FT-Raman), molecular electrostatic potential, NBO and HOMO-LUMO analysis of P-bromobenzene sulfonyl chloride based on DFT calculations

NASA Astrophysics Data System (ADS)

Jeyavijayan, S.

2015-02-01

The FTIR and FT-Raman spectra of P-bromobenzene sulfonyl chloride (P-BBSC) have been recorded in the regions 4000-400 cm-1 and 3500-50 cm-1, respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, were calculated by density functional theory (DFT/B3LYP) method. A good agreement between experimental and calculated normal modes of vibrations has been observed. A detailed interpretation of the infrared and Raman spectra of P-BBSC is also reported based on total energy distribution (TED). Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The MEP map shows the negative potential sites are on oxygen atoms as well as the positive potential sites are around the hydrogen atoms. The UV-vis spectral analysis of P-BBSC has also been done which confirms the charge transfer of the molecule.

Spectroscopic analysis of cinnamic acid using quantum chemical calculations

NASA Astrophysics Data System (ADS)

Vinod, K. S.; Periandy, S.; Govindarajan, M.

2015-02-01

In this present study, FT-IR, FT-Raman, 13C NMR and 1H NMR spectra for cinnamic acid have been recorded for the vibrational and spectroscopic analysis. The observed fundamental frequencies (IR and Raman) were assigned according to their distinctiveness region. The computed frequencies and optimized parameters have been calculated by using HF and DFT (B3LYP) methods and the corresponding results are tabulated. On the basis of the comparison between computed and experimental results assignments of the fundamental vibrational modes are examined. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by HF and DFT methods. The alternation of the vibration pattern of the pedestal molecule related to the substitutions was analyzed. The 13C and 1H NMR spectra have been recorded and the chemical shifts have been calculated using the gauge independent atomic orbital (GIAO) method. The Mulliken charges, UV spectral analysis and HOMO-LUMO analysis of have been calculated and reported. The molecular electrostatic potential (MEP) was constructed.

Spectroscopic (FT-IR, FT-Raman and UV) investigation, NLO, NBO, molecular orbital and MESP analysis of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid

NASA Astrophysics Data System (ADS)

Govindasamy, P.; Gunasekaran, S.

2015-02-01

In this work, FT-IR and FT-Raman spectra of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid (abbreviated as 2DCPAPAA) have been reported in the regions 4000-450 cm-1 and 4000-50 cm-1, respectively. The molecular structure, geometry optimization, intensities, vibrational frequencies were obtained by the ab initio and DFT levels of theory B3LYP with 6-311++G(d,p) standard basis set and a different scaling of the calculated wave numbers. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using vibrational energy distribution analysis (VEDA 4) program. The harmonic frequencies were calculated and the scaled values were compared with experimental FT-IR and FT-Raman data. The observed and the calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The thermodynamic properties of the title compound at different temperature reveal the correlations between standard heat capacities (C) standard entropies (S) standard enthalpy changes (ΔH). The important non-linear optical properties such as electric dipole momentum, polarizability and first hyperpolarizability of 2DCPAPAA have been computed using B3LYP/6-311++G(d,p) quantum chemical calculations. The Natural charges, HOMO, LUMO, chemical hardness (η), chemical potential (μ), Electro negativity (χ) and electrophilicity values (ω) are calculated and reported. The oscillator's strength, wave length, and energy calculated by TD-DFT and 2DCPAPAA is approach complement with the experimental findings. The molecular electrostatic potential (MESP) surfaces of the molecule were constructed.

Spectroscopic (FT-IR, FT-Raman and UV) investigation, NLO, NBO, molecular orbital and MESP analysis of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid.

PubMed

Govindasamy, P; Gunasekaran, S

2015-02-05

In this work, FT-IR and FT-Raman spectra of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid (abbreviated as 2DCPAPAA) have been reported in the regions 4000-450cm(-1) and 4000-50cm(-1), respectively. The molecular structure, geometry optimization, intensities, vibrational frequencies were obtained by the ab initio and DFT levels of theory B3LYP with 6-311++G(d,p) standard basis set and a different scaling of the calculated wave numbers. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using vibrational energy distribution analysis (VEDA 4) program. The harmonic frequencies were calculated and the scaled values were compared with experimental FT-IR and FT-Raman data. The observed and the calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The thermodynamic properties of the title compound at different temperature reveal the correlations between standard heat capacities (C) standard entropies (S) standard enthalpy changes (ΔH). The important non-linear optical properties such as electric dipole momentum, polarizability and first hyperpolarizability of 2DCPAPAA have been computed using B3LYP/6-311++G(d,p) quantum chemical calculations. The Natural charges, HOMO, LUMO, chemical hardness (η), chemical potential (μ), Electro negativity (χ) and electrophilicity values (ω) are calculated and reported. The oscillator's strength, wave length, and energy calculated by TD-DFT and 2DCPAPAA is approach complement with the experimental findings. The molecular electrostatic potential (MESP) surfaces of the molecule were constructed. Copyright © 2014 Elsevier B.V. All rights reserved.

Synthesis, spectroscopic and theoretical studies of ethyl (2E)-3-amino-2-({[(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)carbonyl]amino}carbonothioyl)but-2-enoate butanol solvate

NASA Astrophysics Data System (ADS)

Koca, İrfan; Sert, Yusuf; Gümüş, Mehmet; Kani, İbrahim; Çırak, Çağrı

2014-01-01

We have synthesized ethyl (2E)-3-amino-2-({[(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)carbonyl]amino}carbonothioyl)but-2-enoate (2) by the reaction of 4-benzoyl-1,5-diphenyl-1H-pyrazole-3-carbonyl chloride (1), ammonium thiocyanate and ethyl 3-aminobut-2-enoate and then characterized by elemental analyses, IR, Raman, 1H NMR, 13C NMR and X-ray diffraction methods. The experimental and theoretical vibrational spectra of 2 were investigated. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths, bond angles) were calculated using Ab Initio Hartree Fock (HF), Density Functional Theory (B3LYP) methods with 6-311++G(d,p) basis set by Gaussian 09W program. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values. 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 X-ray diffraction data, and they were seen to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies were calculated.

Bridges Dynamic Parameters Identification Based On Experimental and Numerical Method Comparison in Regard with Traffic Seismicity

NASA Astrophysics Data System (ADS)

Krkošková, Katarína; Papán, Daniel; Papánová, Zuzana

2017-10-01

The technical seismicity negatively affects the environment, buildings and structures. Technical seismicity means seismic shakes caused by force impulse, random process and unnatural origin. The vibration influence on buildings is evaluated in the Eurocode 8 in Slovak Republic, however, the Slovak Technical Standard STN 73 0036 includes solution of the technical seismicity. This standard also classes bridges into the group of structures that are significant in light of the technical seismicity - the group “U”. Using the case studies analysis by FEM simulation and comparison is necessary because of brief norm evaluation of this issue. In this article, determinate dynamic parameters by experimental measuring and numerical method on two real bridges are compared. First bridge, (D201 - 00) is Scaffold Bridge on the road I/11 leading to the city of Čadca and is situated in the city of Žilina. It is eleven - span concrete road bridge. The railway is the obstacle, which this bridge spans. Second bridge (M5973 Brodno) is situated in the part of Žilina City on the road of I/11. It is concrete three - span road bridge built as box girder. The computing part includes 3D computational models of the bridges. First bridge (D201 - 00) was modelled in the software of IDA Nexis as the slab - wall model. The model outputs are natural frequencies and natural vibration modes. Second bridge (M5973 Brodno) was modelled in the software of VisualFEA. The technical seismicity corresponds with the force impulse, which was put into this model. The model outputs are vibration displacements, velocities and accelerations. The aim of the experiments was measuring of the vibration acceleration time record of bridges, and there was need to systematic placement of accelerometers. The vibration acceleration time record is important during the under - bridge train crossing, about the first bridge (D201 - 00) and the vibration acceleration time domain is important during deducing the force impulse under the bridge, about second bridge (M5973 Brodno). The analysis was done in the software of Sigview. About the first bridge (D201 - 00), the analysis output were values of power spectral density adherent to the frequencies values. These frequencies were compared with the natural frequencies values from the computational model whereby the technical seismicity influence on bridge natural frequencies was found out. About the second bridge (M5973 Brodno), the Sigview display of recorded vibration velocity time history was compared with the final vibration velocity time history from the computational model, whereby the results were incidental.

Rolling bearing fault feature learning using improved convolutional deep belief network with compressed sensing

NASA Astrophysics Data System (ADS)

Shao, Haidong; Jiang, Hongkai; Zhang, Haizhou; Duan, Wenjing; Liang, Tianchen; Wu, Shuaipeng

2018-02-01

The vibration signals collected from rolling bearing are usually complex and non-stationary with heavy background noise. Therefore, it is a great challenge to efficiently learn the representative fault features of the collected vibration signals. In this paper, a novel method called improved convolutional deep belief network (CDBN) with compressed sensing (CS) is developed for feature learning and fault diagnosis of rolling bearing. Firstly, CS is adopted for reducing the vibration data amount to improve analysis efficiency. Secondly, a new CDBN model is constructed with Gaussian visible units to enhance the feature learning ability for the compressed data. Finally, exponential moving average (EMA) technique is employed to improve the generalization performance of the constructed deep model. The developed method is applied to analyze the experimental rolling bearing vibration signals. The results confirm that the developed method is more effective than the traditional methods.

Influence analysis of electronically and vibrationally excited particles on the ignition of methane and hydrogen under the conditions of a gas turbine engine

NASA Astrophysics Data System (ADS)

Deminskii, M. A.; Konina, K. M.; Potapkin, B. V.

2018-03-01

The vibronic and electronic energy relaxation phenomena in the specific conditions of a gas turbine engine were investigated in this paper. The plasma-chemical mechanism has been augmented with the results of recent investigations of the processes that involve electronically and vibrationally excited species. The updated mechanism was employed for the computer simulation of plasma-assisted combustion of hydrogen-air and methane-air mixtures under high pressure and in the range of initial temperatures T  =  500-900 K. The updated mechanism was verified using the experimental data. The influence of electronically excited nitrogen on the ignition delay time was analyzed. The rate coefficient of the vibration-vibration exchange between N2 and HO2 was calculated as well as the rate coefficient of HO2 decomposition.

Dynamic tire pressure sensor for measuring ground vibration.

PubMed

Wang, Qi; McDaniel, James Gregory; Wang, Ming L

2012-11-07

This work presents a convenient and non-contact acoustic sensing approach for measuring ground vibration. This approach, which uses an instantaneous dynamic tire pressure sensor (DTPS), possesses the capability to replace the accelerometer or directional microphone currently being used for inspecting pavement conditions. By measuring dynamic pressure changes inside the tire, ground vibration can be amplified and isolated from environmental noise. In this work, verifications of the DTPS concept of sensing inside the tire have been carried out. In addition, comparisons between a DTPS, ground-mounted accelerometer, and directional microphone are made. A data analysis algorithm has been developed and optimized to reconstruct ground acceleration from DTPS data. Numerical and experimental studies of this DTPS reveal a strong potential for measuring ground vibration caused by a moving vehicle. A calibration of transfer function between dynamic tire pressure change and ground acceleration may be needed for different tire system or for more accurate application.

Design of magneto-rheological mount for a cabin of heavy equipment vehicles

NASA Astrophysics Data System (ADS)

Yang, Soon-Yong; Do, Xuan Phu; Choi, Seung-Bok

2016-04-01

In this paper, magneto-rheological (MR) mount for a cabin of heavy equipment vehicles is designed for improving vibration isolation in both low and high frequency domains. The proposed mount consists of two principal parts of mount, rubber part and MR fluid path. The rubber part of existed mount and spring are used to change the stiffness and frequency characteristics for low vibration frequency range. The MR fluid path is a valve type structure using flow mode. In order to control the external magnetic field, a solenoid coil is placed in MR mount. Magnetic intensity analysis is then conducted to optimize dimensions using computer simulation. Experimental results show that magnetic field can reduce low frequency vibration. The results presented in this work indicate that proper application of MR fluid and rubber characteristic to devise MR mount can lead to the improvement of vibration control performance in both low and high frequency ranges.

Design and verification of a novel hollow vibrating module for laser machining.

PubMed

Wang, Zhaozhao; Jang, Seungbong; Kim, EunHee; Jeon, Yongho; Lee, Soo-Hun; Lee, Moon G

2015-04-01

If a vibration module is added on laser machining system, the quality of surface finish and aspect ratio on metals can be significantly enhanced. In this study, a single mobility model of vibrating laser along the path of laser beam was put forward. In order to realize the desired unidirectional motion, a resonance type vibration module with optical lens was designed and manufactured. This cylindrical module was composed of curved-beam flexure elements. The cylindrical coordinate system was established to describe the relationship of a curved-beam flexure element's motion and deformation. In addition, the stiffness matrix of the curved-beam element was obtained. Finite element method and dynamical modeling were provided to analyze the resonance frequency and the displacement of the motion. The feasibility of the design was demonstrated with the help of experiments on frequency response. Experimental results show good agreement with theoretical analysis and simulation predictions.

Dynamic Tire Pressure Sensor for Measuring Ground Vibration

PubMed Central

Wang, Qi; McDaniel, James Gregory; Wang, Ming L.

2012-01-01

This work presents a convenient and non-contact acoustic sensing approach for measuring ground vibration. This approach, which uses an instantaneous dynamic tire pressure sensor (DTPS), possesses the capability to replace the accelerometer or directional microphone currently being used for inspecting pavement conditions. By measuring dynamic pressure changes inside the tire, ground vibration can be amplified and isolated from environmental noise. In this work, verifications of the DTPS concept of sensing inside the tire have been carried out. In addition, comparisons between a DTPS, ground-mounted accelerometer, and directional microphone are made. A data analysis algorithm has been developed and optimized to reconstruct ground acceleration from DTPS data. Numerical and experimental studies of this DTPS reveal a strong potential for measuring ground vibration caused by a moving vehicle. A calibration of transfer function between dynamic tire pressure change and ground acceleration may be needed for different tire system or for more accurate application. PMID:23202206

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

Nelson, Tammie Renee; Fernandez Alberti, Sebastian; Roitberg, Adrian

The efficiency of materials developed for solar energy and technological applications depends on the interplay between molecular architecture and light-induced electronic energy redistribution. The spatial localization of electronic excitations is very sensitive to molecular distortions. Vibrational nuclear motions can couple to electronic dynamics driving changes in localization. The electronic energy transfer among multiple chromophores arises from several distinct mechanisms that can give rise to experimentally measured signals. Atomistic simulations of coupled electron-vibrational dynamics can help uncover the nuclear motions directing energy flow. Through careful analysis of excited state wave function evolution and a useful fragmenting of multichromophore systems, through-bond transportmore » and exciton hopping (through-space) mechanisms can be distinguished. Such insights are crucial in the interpretation of fluorescence anisotropy measurements and can aid materials design. Finally, this Perspective highlights the interconnected vibrational and electronic motions at the foundation of nonadiabatic dynamics where nuclear motions, including torsional rotations and bond vibrations, drive electronic transitions.« less

Time-varying output performances of piezoelectric vibration energy harvesting under nonstationary random vibrations

NASA Astrophysics Data System (ADS)

Yoon, Heonjun; Kim, Miso; Park, Choon-Su; Youn, Byeng D.

2018-01-01

Piezoelectric vibration energy harvesting (PVEH) has received much attention as a potential solution that could ultimately realize self-powered wireless sensor networks. Since most ambient vibrations in nature are inherently random and nonstationary, the output performances of PVEH devices also randomly change with time. However, little attention has been paid to investigating the randomly time-varying electroelastic behaviors of PVEH systems both analytically and experimentally. The objective of this study is thus to make a step forward towards a deep understanding of the time-varying performances of PVEH devices under nonstationary random vibrations. Two typical cases of nonstationary random vibration signals are considered: (1) randomly-varying amplitude (amplitude modulation; AM) and (2) randomly-varying amplitude with randomly-varying instantaneous frequency (amplitude and frequency modulation; AM-FM). In both cases, this study pursues well-balanced correlations of analytical predictions and experimental observations to deduce the relationships between the time-varying output performances of the PVEH device and two primary input parameters, such as a central frequency and an external electrical resistance. We introduce three correlation metrics to quantitatively compare analytical prediction and experimental observation, including the normalized root mean square error, the correlation coefficient, and the weighted integrated factor. Analytical predictions are in an excellent agreement with experimental observations both mechanically and electrically. This study provides insightful guidelines for designing PVEH devices to reliably generate electric power under nonstationary random vibrations.

Reliability of Vibrating Mesh Technology.

PubMed

Gowda, Ashwin A; Cuccia, Ann D; Smaldone, Gerald C

2017-01-01

For delivery of inhaled aerosols, vibrating mesh systems are more efficient than jet nebulizers are and do not require added gas flow. We assessed the reliability of a vibrating mesh nebulizer (Aerogen Solo, Aerogen Ltd, Galway Ireland) suitable for use in mechanical ventilation. An initial observational study was performed with 6 nebulizers to determine run time and efficiency using normal saline and distilled water. Nebulizers were run until cessation of aerosol production was noted, with residual volume and run time recorded. Three controllers were used to assess the impact of the controller on nebulizer function. Following the observational study, a more detailed experimental protocol was performed using 20 nebulizers. For this analysis, 2 controllers were used, and time to cessation of aerosol production was noted. Gravimetric techniques were used to measure residual volume. Total nebulization time and residual volume were recorded. Failure was defined as premature cessation of aerosol production represented by residual volume of > 10% of the nebulizer charge. In the initial observational protocol, an unexpected sporadic failure rate was noted of 25% in 55 experimental runs. In the experimental protocol, a failure rate was noted of 30% in 40 experimental runs. Failed runs in the experimental protocol exhibited a wide range of retained volume averaging ± SD 36 ± 21.3% compared with 3.2 ± 1.5% (P = .001) in successful runs. Small but significant differences existed in nebulization time between controllers. Aerogen Solo nebulization was often randomly interrupted with a wide range of retained volumes. Copyright © 2017 by Daedalus Enterprises.

Detection of Internal Delamination in Composite Mono Leaf Spring based on Vibration Characteristics

NASA Astrophysics Data System (ADS)

Jamadar, Nagendra Iranna; Kivade, S. B.

2017-06-01

Structural health monitoring (SHM) is one of the non destructive evaluations universally accepted to detect defect or damage in composite structures. The paper deals with detection of inter laminar delamination problems in composite mono leaf spring during service conditions by vibration techniques. The delamination detection is crucial issue as it leads to catastrophic failure. The vibration parameters such as natural frequency and modes shapes are evaluated for healthy and delaminated spring. It has been observed that some mode shapes are found to be more sensitive to the delaminated region. The presence, location and severity of delamination are simulated and validated by experimental modal analysis for both the spring and found closer approximation with each other.

Actively Controlled Landing Gear for Aircraft Vibration Reduction

NASA Technical Reports Server (NTRS)

Horta, Lucas G.; Daugherty, Robert H.; Martinson, Veloria J.

1999-01-01

Concepts for long-range air travel are characterized by airframe designs with long, slender, relatively flexible fuselages. One aspect often overlooked is ground induced vibration of these aircraft. This paper presents an analytical and experimental study of reducing ground-induced aircraft vibration loads using actively controlled landing gears. A facility has been developed to test various active landing gear control concepts and their performance. The facility uses a NAVY A6-intruder landing gear fitted with an auxiliary hydraulic supply electronically controlled by servo valves. An analytical model of the gear is presented including modifications to actuate the gear externally and test data is used to validate the model. The control design is described and closed-loop test and analysis comparisons are presented.

Nonlinear modal resonances in low-gravity slosh-spacecraft systems

NASA Technical Reports Server (NTRS)

Peterson, Lee D.

1991-01-01

Nonlinear models of low gravity slosh, when coupled to spacecraft vibrations, predict intense nonlinear eigenfrequency shifts at zero gravity. These nonlinear frequency shifts are due to internal quadratic and cubic resonances between fluid slosh modes and spacecraft vibration modes. Their existence has been verified experimentally, and they cannot be correctly modeled by approximate, uncoupled nonlinear models, such as pendulum mechanical analogs. These predictions mean that linear slosh assumptions for spacecraft vibration models can be invalid, and may lead to degraded control system stability and performance. However, a complete nonlinear modal analysis will predict the correct dynamic behavior. This paper presents the analytical basis for these results, and discusses the effect of internal resonances on the nonlinear coupled response at zero gravity.

Fast normal mode computations of capsid dynamics inspired by resonance

NASA Astrophysics Data System (ADS)

Na, Hyuntae; Song, Guang

2018-07-01

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

Electron-Beam Mapping of Vibrational Modes with Nanometer Spatial Resolution.

PubMed

Dwyer, C; Aoki, T; Rez, P; Chang, S L Y; Lovejoy, T C; Krivanek, O L

2016-12-16

We demonstrate that a focused beam of high-energy electrons can be used to map the vibrational modes of a material with a spatial resolution of the order of one nanometer. Our demonstration is performed on boron nitride, a polar dielectric which gives rise to both localized and delocalized electron-vibrational scattering, either of which can be selected in our off-axial experimental geometry. Our experimental results are well supported by our calculations, and should reconcile current controversy regarding the spatial resolution achievable in vibrational mapping with focused electron beams.

Molecular structure, vibrational spectroscopic analysis (IR & Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method

NASA Astrophysics Data System (ADS)

Mıhçıokur, Özlem; Özpozan, Talat

2017-12-01

Oxindole and its derivatives have wide applications in different industries such as in synthetic & natural fibers, dyes for hair and plastic materials in addition to their biological importance. In the present study, one of the oxindole derivatives, N-(2-diethylaminoethyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (Sunitinib), which is used as an anti-cancer drug, was investigated in terms of structural, vibrational spectroscopic and theoretical analysis. The calculations have been performed for gaseous, aqueous and DMSO phases, respectively. Potential Energy Surface (PES) scan has been carrried out to obtain the most stable structures of all the phases of the title molecule using B3LYP/6-31G(d,p) level and the geometrical variations among them are discussed. The solvent effect for Sunitinib in aqueous and DMSO phases have been performed by means of the self-consistent recognition reaction field (SCRF) method as implemented in the integral equation formalism polarized continuum model (IEFPCM). On the other hand, NBO analysis has been carried out to understand probable hydrogen bonding sites and charge transfers. Additionally, the HOMO and the LUMO energies are calculated using B3LYP/6-31G(d,p) to determine the intra molecular charge transfers (ICT) within the molecule and the kinetic stabilities for each phases. The molecular electrostatic potential surface (MESP) has been plotted over the optimized structure to estimate the reactive sites of electrophilic and nucleophilic attacks regarding Sunitinib molecule. The potential energy distribution (PED) has been calculated using VEDA4 program and vibrational assignments of the experimental spectra (IR & Raman) have been elucidated by means of the calculated vibrational spectra. The observed vibrational spectra of Sunitinib is compared with the calculated spectra obtained by using B3LYP functional both with 6-31G(d,p) and 6-311++G(d,p) basis sets. Theoretical results indicate that the best correlation with experimental data is obtained with B3LYP/6-311++G(d,p) method.

Experimental-theoretical investigation of the vibration characteristics of rotating composite box beams

NASA Astrophysics Data System (ADS)

Chandra, Ramesh; Chopra, Inderjit

1992-08-01

The objective of the study was to predict the effect of elastic couplings on the free vibration characteristics of thin-walled composite box beams and to correlate the results with experimental data. The free vibration characteristics of coupled thin-walled composite beams under rotation were determined using the Galerkin method. The theoretical results were found to be in satisfactory agreement with experimental data obtained for graphite/epoxy, kevlar/epoxy, and glass/epoxy composite beams in an in-vacuo test facility at different rotational speeds.

Vibration isolation of automotive vehicle engine using periodic mounting systems

NASA Astrophysics Data System (ADS)

Asiri, S.

2005-05-01

Customer awareness and sensitivity to noise and vibration levels have been raised through increasing television advertisement, in which the vehicle noise and vibration performance is used as the main market differentiation. This awareness has caused the transportation industry to regard noise and vibration as important criteria for improving market shares. One industry that tends to be in the forefront of the technology to reduce the levels of noise and vibration is the automobile industry. Hence, it is of practical interest to reduce the vibrations induced structural responses. The automotive vehicle engine is the main source of mechanical vibrations of automobiles. The engine is vulnerable to the dynamic action caused by engine disturbance force in various speed ranges. The vibrations of the automotive vehicle engines may cause structural failure, malfunction of other parts, or discomfort to passengers because of high level noise and vibrations. The mounts of the engines act as the transmission paths of the vibrations transmitted from the excitation sources to the body of the vehicle and passengers. Therefore, proper design and control of these mounts are essential to the attenuation of the vibration of platform structures. To improve vibration resistant capacities of engine mounting systems, vibration control techniques may be used. For instance, some passive and semi-active dissipation devices may be installed at mounts to enhance vibration energy absorbing capacity. In the proposed study, a radically different concept is presented whereby periodic mounts are considered because these mounts exhibit unique dynamic characteristics that make them act as mechanical filters for wave propagation. As a result, waves can propagate along the periodic mounts only within specific frequency bands called the "Pass Bands" and wave propagation is completely blocked within other frequency bands called the "Stop Bands". The experimental arrangements, including the design of mounting systems with plain and periodic mounts will be studied first. The dynamic characteristics of such systems will be obtained experimentally in both cases. The tests will be then carried out to study the performance characteristics of periodic mounts with geometrical and/or material periodicity. The effectiveness of the periodicity on the vibration levels of mounting systems will be demonstrated theoretically and experimentally. Finally, the experimental results will be compared with the theoretical predictions.

Effects of Short-Period Whole-Body Vibration of 20 Hz on Selected Blood Biomarkers in Wistar Rats.

PubMed

Monteiro, Milena de Oliveira Bravo; de Sá-Caputo, Danúbia da Cunha; Carmo, Fernanda Santos do; Bernardo, Raquel Mattos; Pacheco, Raphaelle; Arnóbio, Adriano; Guimarães, Carlos Alberto Sampaio; Bernardo, Luciana Camargo; Santos-Filho, Sebastião David; Asad, Nasser Ribeiro; Unger, Marianne; Marin, Pedro Jesus; Bernardo-Filho, Mario

2015-08-31

There is a growing interest in the use of vibration generated by oscillating/vibratory platforms - also known as whole-body vibration (WBV) - for achieving therapeutic, preventative and/or physical performance goals. This study investigated the effects of vibration generated by an oscillating platform on the concentration of blood biomarkers in rats. Wistar rats (n = 8) were divided in 2 groups, sedated and individually positioned on an oscillating platform. The experimental group (EG) was subjected to vibrations of 20 Hz for one min per day for one week while the control group (CG) experienced no vibration. Samples of heparinized whole blood were drawn by cardiac puncture for biochemical analysis. Concentrations of total cholesterol, triglycerides, HDL, LDL, VLDL, glucose, CK, albumin, alkaline phosphates, TGP, TGO, γGT, lipase, amylase, urea and creatinine were determined. White blood cell count and a platelet hemogram were also performed. Following seven sessions of exposure to the vibration, a significant (P < 0.05) reduction in γGT, VLDL and leukocytes was found. A weekly 1-min/day exposure of 20 Hz vibration can was shown to alter the concentrations of selected blood biomarkers in rats. The action mechanism associated with these effects seems highly complex, but the findings might contribute to the understanding of these mechanisms related to the exposure to 20 Hz vibration.

Synthesis, X-ray crystallography characterization, vibrational spectroscopic, molecular electrostatic potential maps, thermodynamic properties studies of N,N'-di(p-thiazole)formamidine.

PubMed

Rofouei, M K; Fereyduni, E; Sohrabi, N; Shamsipur, M; Attar Gharamaleki, J; Sundaraganesan, N

2011-01-01

In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of N,N'-di(p-thiazole)formamidine (DpTF). DpTF has been synthesized and characterized by elemental analysis, FT-IR, FT-Raman, 1H NMR, 13C NMR spectroscopy and X-ray single crystal diffraction. The FT-IR and FT-Raman spectra of DpTF were recorded in the solid phase. The optimized geometry was calculated by HF and B3LYP methods using 6-31G(d) basis set. The FT-IR and FT-Raman spectra of DpTF was calculated at the HF/B3LYP/6-31G(d) level and were interpreted in terms of potential energy distribution (PED) analysis. The scaled theoretical wavenumber showed very good agreement with the experimental values. A detailed interpretation of the infrared and Raman spectra of DpTF was reported. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between Cp,m°, Sm°, Hm° and temperatures. Furthermore, molecular electrostatic potential maps (MESP) and total dipole moment properties of the compound have been calculated. Copyright © 2010 Elsevier B.V. All rights reserved.

Towards fundamental understanding of ultracold KRb

NASA Astrophysics Data System (ADS)

Kotochigova, Svetlana

2009-05-01

The recent formation of ultracold KRb molecules in their absolute rovibrational ground state [1] has created great promise for study of collective phenomena that rely on the long-range interactions between polar molecules. Here we discuss the theoretical analysis of various essential properties of the KRb molecules [2] that accompanied these experimental advances. This analysis is based on multi-channel bound-state calculations of both ground and excited electronic states. We have found that the theoretical hyperfine and Zeeman mixed X^1&+circ; and a^3&+circ; vibrational structure shows excellent agreement with the experimentally observed structure. In addition, multi-channel calculations of the rovibrational structure of the excited state potentials have allowed us to find the optimal transitions to the lowest v=0 vibrational levels. Finally, we examine the dynamic polarizability of vibrationally cold KRb molecules as a function of laser frequency. Based on this knowledge, laser frequencies can be selected to minimize decoherence from loss of molecules due to spontaneous or laser-induced transitions. [1] K.-K. Ni, S. Ospelkaus, M. H. G. de Miranda, A. Peer, B. Neyenhuis, J. J. Zirbel, S. Kotochigova, P. S. Julienne, D. S. Jin, and J. Ye, Science 322, 231 (2008). [2] S. Kotochigova, E. Tiesinga, and P. S. Julienne, submitted to New J. Phys. (2009).

Efficiency Enhancement of a Cantilever-Based Vibration Energy Harvester

PubMed Central

Kubba, Ali E.; Jiang, Kyle

2014-01-01

Extracting energy from ambient vibration to power wireless sensor nodes has been an attractive area of research, particularly in the automotive monitoring field. This article reports the design, analysis and testing of a vibration energy harvesting device based on a miniature asymmetric air-spaced cantilever. The developed design offers high power density, and delivers electric power that is sufficient to support most wireless sensor nodes for structural health monitoring (SHM) applications. The optimized design underwent three evolutionary steps, starting from a simple cantilever design, going through an air-spaced cantilever, and ending up with an optimized air-spaced geometry with boosted power density level. Finite Element Analysis (FEA) was used as an initial tool to compare the three geometries' stiffness (K), output open-circuit voltage (Vave), and average normal strain in the piezoelectric transducer (εave) that directly affect its output voltage. Experimental tests were also carried out in order to examine the energy harvesting level in each of the three designs. The experimental results show how to boost the power output level in a thin air-spaced cantilever beam for energy within the same space envelope. The developed thin air-spaced cantilever (8.37 cm3), has a maximum power output of 2.05 mW (H = 29.29 μJ/cycle). PMID:24366177

Efficiency enhancement of a cantilever-based vibration energy harvester.

PubMed

Kubba, Ali E; Jiang, Kyle

2013-12-23

Extracting energy from ambient vibration to power wireless sensor nodes has been an attractive area of research, particularly in the automotive monitoring field. This article reports the design, analysis and testing of a vibration energy harvesting device based on a miniature asymmetric air-spaced cantilever. The developed design offers high power density, and delivers electric power that is sufficient to support most wireless sensor nodes for structural health monitoring (SHM) applications. The optimized design underwent three evolutionary steps, starting from a simple cantilever design, going through an air-spaced cantilever, and ending up with an optimized air-spaced geometry with boosted power density level. Finite Element Analysis (FEA) was used as an initial tool to compare the three geometries' stiffness (K), output open-circuit voltage (V(ave)), and average normal strain in the piezoelectric transducer (ε(ave)) that directly affect its output voltage. Experimental tests were also carried out in order to examine the energy harvesting level in each of the three designs. The experimental results show how to boost the power output level in a thin air-spaced cantilever beam for energy within the same space envelope. The developed thin air-spaced cantilever (8.37 cm3), has a maximum power output of 2.05 mW (H = 29.29 μJ/cycle).

Quantifying and managing uncertainty in operational modal analysis

NASA Astrophysics Data System (ADS)

Au, Siu-Kui; Brownjohn, James M. W.; Mottershead, John E.

2018-03-01

Operational modal analysis aims at identifying the modal properties (natural frequency, damping, etc.) of a structure using only the (output) vibration response measured under ambient conditions. Highly economical and feasible, it is becoming a common practice in full-scale vibration testing. In the absence of (input) loading information, however, the modal properties have significantly higher uncertainty than their counterparts identified from free or forced vibration (known input) tests. Mastering the relationship between identification uncertainty and test configuration is of great interest to both scientists and engineers, e.g., for achievable precision limits and test planning/budgeting. Addressing this challenge beyond the current state-of-the-art that are mostly concerned with identification algorithms, this work obtains closed form analytical expressions for the identification uncertainty (variance) of modal parameters that fundamentally explains the effect of test configuration. Collectively referred as 'uncertainty laws', these expressions are asymptotically correct for well-separated modes, small damping and long data; and are applicable under non-asymptotic situations. They provide a scientific basis for planning and standardization of ambient vibration tests, where factors such as channel noise, sensor number and location can be quantitatively accounted for. The work is reported comprehensively with verification through synthetic and experimental data (laboratory and field), scientific implications and practical guidelines for planning ambient vibration tests.

DFT simulations and vibrational spectra of 2-amino-2-methyl-1,3-propanediol.

PubMed

Renuga Devi, T S; Sharmi kumar, J; Ramkumaar, G R

2014-12-10

The FTIR and FT-Raman spectra of 2-amino-2-methyl-1,3-propanediol were recorded in the regions 4000-400cm(-1) and 4000-50cm(-1) respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and density functional method (B3LYP) with the augmented-correlation consistent-polarized valence double zeta (aug-cc-pVDZ) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed on the basis of the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Mulliken charges were calculated using both Hartee-Fock and density functional method using the aug-cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. (1)H and (13)C NMR chemical shifts of the molecule were calculated using Gauge-Independent Atomic Orbital (GIAO) method and were compared with experimental results. Copyright © 2014 Elsevier B.V. All rights reserved.

Vibrational population relaxation of carbon monoxide in the heme pocket of photolyzed carbonmonoxy myoglobin: Comparison of time-resolved mid-IR absorbance experiments and molecular dynamics simulations

PubMed Central

Sagnella, Diane E.; Straub, John E.; Jackson, Timothy A.; Lim, Manho; Anfinrud, Philip A.

1999-01-01

The vibrational energy relaxation of carbon monoxide in the heme pocket of sperm whale myoglobin was studied by using molecular dynamics simulation and normal mode analysis methods. Molecular dynamics trajectories of solvated myoglobin were run at 300 K for both the δ- and ɛ-tautomers of the distal His-64. Vibrational population relaxation times of 335 ± 115 ps for the δ-tautomer and 640 ± 185 ps for the ɛ-tautomer were estimated by using the Landau–Teller model. Normal mode analysis was used to identify those protein residues that act as the primary “doorway” modes in the vibrational relaxation of the oscillator. Although the CO relaxation rates in both the ɛ- and δ-tautomers are similar in magnitude, the simulations predict that the vibrational relaxation of the CO is faster in the δ-tautomer with the distal His playing an important role in the energy relaxation mechanism. Time-resolved mid-IR absorbance measurements were performed on photolyzed carbonmonoxy hemoglobin (Hb13CO). From these measurements, a T1 time of 600 ± 150 ps was determined. The simulation and experimental estimates are compared and discussed. PMID:10588704

Whole-body vibration and blood flow and muscle oxygenation: a meta-analysis.

PubMed

Games, Kenneth E; Sefton, JoEllen M; Wilson, Alan E

2015-05-01

The use and popularity of whole-body vibration (WBV) has increased in recent years, but there is a lack of consensus in the literature about the effectiveness of the treatment. To quantitatively examine the effects of WBV on muscle oxygenation and peripheral blood flow in healthy adults. We searched Web of Science and PubMed databases and reference lists from relevant articles using the key terms whole body vibration, whole-body vibration, WBV, blood flow, peripheral blood flow, oxygenation, muscle oxygenation, circulation, circulatory, near infrared spectroscopy, NIRS, and power Doppler. Key terms were searched using single word and combination searches. No date range was specified. Criteria for inclusion were (1) use of a commercially available WBV device, (2) a human research model, (3) a pre-WBV condition and at least 1 WBV experimental condition, and (4) reporting of unstandardized means and standard deviations of muscle oxygenation or peripheral blood flow. Means, standard deviations, and sample sizes were extracted from the text, tables, and figures of included studies. A total of 35 and 90 data points were extracted for the muscle-oxygenation and blood-flow meta-analyses, respectively. Data for each meta-analysis were combined and analyzed using meta-analysis software. Weighted, random-effects meta-analyses using the Hedges g metric were completed for muscle oxygenation and blood flow. We then conducted follow-up analyses using the moderator variables of vibration type, vibration time, vibration frequency, measurement location, and sample type. We found 18 potential articles. Further examination yielded 10 studies meeting the inclusion criteria. Whole-body vibration was shown to positively influence peripheral blood flow. Additionally, the moderators of vibration type and frequency altered the influence of WBV on blood flow. Overall, WBV did not alter muscle oxygenation; however, when the measurement site was considered, muscle oxygenation increased or decreased depending on the location. Acute bouts of WBV increase peripheral blood flow but do not alter skeletal muscle oxygenation. Vibration type appears to be the most important factor influencing both muscle oxygenation and peripheral blood flow.

Whole-Body Vibration and Blood Flow and Muscle Oxygenation: A Meta-Analysis

PubMed Central

Games, Kenneth E.; Sefton, JoEllen M.; Wilson, Alan E.

2015-01-01

Context: The use and popularity of whole-body vibration (WBV) has increased in recent years, but there is a lack of consensus in the literature about the effectiveness of the treatment. Objective: To quantitatively examine the effects of WBV on muscle oxygenation and peripheral blood flow in healthy adults. Data Sources: We searched Web of Science and PubMed databases and reference lists from relevant articles using the key terms whole body vibration, whole-body vibration, WBV, blood flow, peripheral blood flow, oxygenation, muscle oxygenation, circulation, circulatory, near infrared spectroscopy, NIRS, and power Doppler. Key terms were searched using single word and combination searches. No date range was specified. Study Selection: Criteria for inclusion were (1) use of a commercially available WBV device, (2) a human research model, (3) a pre-WBV condition and at least 1 WBV experimental condition, and (4) reporting of unstandardized means and standard deviations of muscle oxygenation or peripheral blood flow. Data Extraction: Means, standard deviations, and sample sizes were extracted from the text, tables, and figures of included studies. A total of 35 and 90 data points were extracted for the muscle-oxygenation and blood-flow meta-analyses, respectively. Data for each meta-analysis were combined and analyzed using meta-analysis software. Weighted, random-effects meta-analyses using the Hedges g metric were completed for muscle oxygenation and blood flow. We then conducted follow-up analyses using the moderator variables of vibration type, vibration time, vibration frequency, measurement location, and sample type. Data Synthesis: We found 18 potential articles. Further examination yielded 10 studies meeting the inclusion criteria. Whole-body vibration was shown to positively influence peripheral blood flow. Additionally, the moderators of vibration type and frequency altered the influence of WBV on blood flow. Overall, WBV did not alter muscle oxygenation; however, when the measurement site was considered, muscle oxygenation increased or decreased depending on the location. Conclusions: Acute bouts of WBV increase peripheral blood flow but do not alter skeletal muscle oxygenation. Vibration type appears to be the most important factor influencing both muscle oxygenation and peripheral blood flow. PMID:25974682

National Transonic Facility model and model support vibration problems

NASA Technical Reports Server (NTRS)

Young, Clarence P., Jr.; Popernack, Thomas G., Jr.; Gloss, Blair B.

1990-01-01

Vibrations of models and model support system were encountered during testing in the National Transonic Facility. Model support system yaw plane vibrations have resulted in model strain gage balance design load limits being reached. These high levels of vibrations resulted in limited aerodynamic testing for several wind tunnel models. The yaw vibration problem was the subject of an intensive experimental and analytical investigation which identified the primary source of the yaw excitation and resulted in attenuation of the yaw oscillations to acceptable levels. This paper presents the principal results of analyses and experimental investigation of the yaw plane vibration problems. Also, an overview of plans for development and installation of a permanent model system dynamic and aeroelastic response measurement and monitoring system for the National Transonic Facility is presented.

Internal vibrations of a molecule consisting of rigid segments. I - Non-interacting internal vibrations

NASA Technical Reports Server (NTRS)

He, X. M.; Craven, B. M.

1993-01-01

For molecular crystals, a procedure is proposed for interpreting experimentally determined atomic mean square anisotropic displacement parameters (ADPs) in terms of the overall molecular vibration together with internal vibrations with the assumption that the molecule consists of a set of linked rigid segments. The internal librations (molecular torsional or bending modes) are described using the variable internal coordinates of the segmented body. With this procedure, the experimental ADPs obtained from crystal structure determinations involving six small molecules (sym-trinitrobenzene, adenosine, tetra-cyanoquinodimethane, benzamide, alpha-cyanoacetic acid hydrazide and N-acetyl-L-tryptophan methylamide) have been analyzed. As a consequence, vibrational corrections to the bond lengths and angles of the molecule are calculated as well as the frequencies and force constants for each internal torsional or bending vibration.

Hydrostatic pressure and temperature effect on the Raman spectra of the molecular crystal 2-amine-1,3,4-thiadiazole

NASA Astrophysics Data System (ADS)

de Toledo, T. A.; da Costa, R. C.; Bento, R. R. F.; Pizani, P. S.

2018-03-01

The structural, thermal and vibrational properties of the molecular crystal 2-amine-1,3,4-thiadiazole (ATD) were investigated combining X-ray diffraction, infrared spectroscopy, Raman scattering (in solid and in solution) and thermal analysis as experimental techniques and first principle calculations based on density functional theory using PZ, BLYP in condensed-phase and B3LYP/cc-pVTZ in isolated molecule methods. The structural stability and phonon anharmonicity were also studied using Raman spectroscopy at different temperatures and hydrostatic pressures. A reasonable agreement was obtained between calculated and experimental results. The main difference between experimental and computed structural and vibrational spectra occurred in the intermolecular bond distance Nsbnd H⋯N and stretching modes of NH2. The vibrational spectra were interpreted and assigned based on group theory and functional group analysis assisted by theoretical results, which led to a more comprehensive knowledge about external and internal modes at different thermodynamic conditions. As temperature increases, it was observed the line-width increases and red-shifts, indicating a phonon anharmonicity without a temperature-induced phase transition in the range 10-413 K. However, ATD crystal undergoes a phase transition in the temperature range 413-475 K, as indicated by thermal analysis curve and Raman spectra. Furthermore, increasing pressure from ambient to 3.1 GPa, it was observed the splitting of the external Raman bands centered at 122 cm-1 (at 0.2 GPa), 112 cm-1 (1.1 GPa), 93 cm-1 (2.4 GPa) in two components as well as the appearance of new band near 50 cm-1 at 1.1 GPa, indicating a possible phase-transition. The blue-shift of the Raman bands was associated to anharmonicity of the interatomic potential caused by unit cell contraction.

DFT calculations of the structures and vibrational spectra of the [Fe(bpy) 3] 2+ and [Ru(bpy) 3] 2+ complexes

NASA Astrophysics Data System (ADS)

Alexander, Bruce D.; Dines, Trevor J.; Longhurst, Rayne W.

2008-09-01

Structures of the [M(bpy) 3] 2+ complexes (M = Fe and Ru) have been calculated at the B3-LYP/DZVP level. IR and Raman spectra were calculated using the optimised geometries, employing a scaled quantum chemical force field, and compared with an earlier normal coordinate analysis of [Ru(bpy) 3] 2+ which was based upon experimental data alone, and the use of a simplified model. The results of the calculations provide a highly satisfactory fit to the experimental data and the normal coordinate analyses, in terms of potential energy distributions, allow a detailed understanding of the vibrational spectra of both complexes. Evidence is presented for Jahn-Teller distortion in the 1E MLCT excited state.

Experimental Influence Coefficients and Vibration Modes

NASA Technical Reports Server (NTRS)

Weidman, Deene J.; Kordes, Eldon E.

1959-01-01

Test results are presented for both symmetrical and antisymmetrical static loading of a wing model mounted on a three-point support system. The first six free-free vibration modes were determined experimentally. A comparison is made of the symmetrical nodal patterns and frequencies with the symmetrical nodal patterns and frequencies calculated from the experimental influence coefficients.

Experimental analysis of thread movement in bolted connections due to vibrations

NASA Technical Reports Server (NTRS)

Ramsey, G. ED; Jenkins, Robert C.

1995-01-01

This is the final report of research project NAS8-39131 #33 sponsored by NASA's George C. Marshall Space Flight Center (MSFC) and carried out by the Civil Engineering Department of Auburn University (Auburn, Alabama) and personnel of MSFC. The objective of this study was to identify the main design parameters contributing to the loosening of bolts due to vibration and to identify their relative importance and degree of contribution to bolt loosening. Vibration testing was conducted on a shaketable with a controlled-random input in the dynamic testing laboratory of the Structural Test Division of MSFC. Test specimens which contained one test bolt were vibrated for a fixed amount of time and a percentage of pre-load loss was measured. Each specimen tested implemented some combination of eleven design parameters as dictated by the design of experiment methodology employed. The eleven design parameters were: bolt size (diameter), lubrication on bolt, hole tolerance, initial pre-load, nut locking device, grip length, thread pitch, lubrication between mating materials, class of fit, joint configuration, and mass of configuration. These parameters were chosen for this experiment because they are believed to be the design parameters having the greatest impact on bolt loosening. Two values of each design parameter were used and each combination of parameters tested was subjected to two different directions of vibration and two different g-levels of vibration. One replication was made for each test to gain some indication of experimental error and repeatability and to give some degree of statistical credibility to the data, resulting in a total of 96 tests being performed. The results of the investigation indicated that nut locking devices, joint configuration, fastener size, and mass of configuration were significant in bolt loosening due to vibration. The results of this test can be utilized to further research the complex problem of bolt loosening due to vibration.

Assessment of electron propagator methods for the simulation of vibrationally-resolved valence and core photoionization spectra

PubMed Central

Baiardi, A.; Paoloni, L.; Barone, V.; Zakrzewski, V.G.; Ortiz, J.V.

2017-01-01

The analysis of photoelectron spectra is usually facilitated by quantum mechanical simulations. Due to the recent improvement of experimental techniques, the resolution of experimental spectra is rapidly increasing, and the inclusion of vibrational effects is usually mandatory to obtain a reliable reproduction of the spectra. With the aim of defining a robust computational protocol, a general time-independent formulation to compute different kinds of vibrationally-resolved electronic spectra has been generalized to support also photoelectron spectroscopy. The electronic structure data underlying the simulation are computed using different electron propagator approaches. In addition to the more standard approaches, a new and robust implementation of the second-order self-energy approximation of the electron propagator based on a transition operator reference (TOEP2) is presented. To validate our implementation, a series of molecules has been used as test cases. The result of the simulations shows that, for ultraviolet photoionization spectra, the more accurate non-diagonal approaches are needed to obtain a reliable reproduction of vertical ionization energies, but diagonal approaches are sufficient for energy gradients and pole strengths. For X-ray photoelectron spectroscopy, the TOEP2 approach, besides being more efficient, is also the most accurate in the reproduction of both vertical ionization energies and vibrationally-resolved bandshapes. PMID:28521087

Modal analysis of human body vibration model for Indian subjects under sitting posture.

PubMed

Singh, Ishbir; Nigam, S P; Saran, V H

2015-01-01

Need and importance of modelling in human body vibration research studies are well established. The study of biodynamic responses of human beings can be classified into experimental and analytical methods. In the past few decades, plenty of mathematical models have been developed based on the diverse field measurements to describe the biodynamic responses of human beings. In this paper, a complete study on lumped parameter model derived from 50th percentile anthropometric data for a seated 54- kg Indian male subject without backrest support under free un-damped conditions has been carried out considering human body segments to be of ellipsoidal shape. Conventional lumped parameter modelling considers the human body as several rigid masses interconnected by springs and dampers. In this study, concept of mass of interconnecting springs has been incorporated and eigenvalues thus obtained are found to be closer to the values reported in the literature. Results obtained clearly establish decoupling of vertical and fore-and-aft oscillations. The mathematical modelling of human body vibration studies help in validating the experimental investigations for ride comfort of a sitting subject. This study clearly establishes the decoupling of vertical and fore-and-aft vibrations and helps in better understanding of possible human response to single and multi-axial excitations.

Application of an Instrumental and Computational Approach for Improving the Vibration Behavior of Structural Panels Using a Lightweight Multilayer Composite

PubMed Central

Sánchez, Alberto; García, Manuel; Sebastián, Miguel Angel; Camacho, Ana María

2014-01-01

This work presents a hybrid (experimental-computational) application for improving the vibration behavior of structural components using a lightweight multilayer composite. The vibration behavior of a flat steel plate has been improved by the gluing of a lightweight composite formed by a core of polyurethane foam and two paper mats placed on its faces. This composite enables the natural frequencies to be increased and the modal density of the plate to be reduced, moving about the natural frequencies of the plate out of excitation range, thereby improving the vibration behavior of the plate. A specific experimental model for measuring the Operating Deflection Shape (ODS) has been developed, which enables an evaluation of the goodness of the natural frequencies obtained with the computational model simulated by the finite element method (FEM). The model of composite + flat steel plate determined by FEM was used to conduct parametric study, and the most influential factors for 1st, 2nd and 3rd mode were identified using a multifactor analysis of variance (Multifactor-ANOVA). The presented results can be easily particularized for other cases, as it may be used in cycles of continuous improvement as well as in the product development at the material, piece, and complete-system levels. PMID:24618779

Vibrational mode frequencies of silica species in SiO2-H2O liquids and glasses from ab initio molecular dynamics.

PubMed

Spiekermann, Georg; Steele-MacInnis, Matthew; Schmidt, Christian; Jahn, Sandro

2012-04-21

Vibrational spectroscopy techniques are commonly used to probe the atomic-scale structure of silica species in aqueous solution and hydrous silica glasses. However, unequivocal assignment of individual spectroscopic features to specific vibrational modes is challenging. In this contribution, we establish a connection between experimentally observed vibrational bands and ab initio molecular dynamics (MD) of silica species in solution and in hydrous silica glass. Using the mode-projection approach, we decompose the vibrations of silica species into subspectra resulting from several fundamental structural subunits: The SiO(4) tetrahedron of symmetry T(d), the bridging oxygen (BO) Si-O-Si of symmetry C(2v), the geminal oxygen O-Si-O of symmetry C(2v), the individual Si-OH stretching, and the specific ethane-like symmetric stretching contribution of the H(6)Si(2)O(7) dimer. This allows us to study relevant vibrations of these subunits in any degree of polymerization, from the Q(0) monomer up to the fully polymerized Q(4) tetrahedra. Demonstrating the potential of this approach for supplementing the interpretation of experimental spectra, we compare the calculated frequencies to those extracted from experimental Raman spectra of hydrous silica glasses and silica species in aqueous solution. We discuss observed features such as the double-peaked contribution of the Q(2) tetrahedral symmetric stretch, the individual Si-OH stretching vibrations, the origin of the experimentally observed band at 970 cm(-1) and the ethane-like vibrational contribution of the H(6)Si(2)O(7) dimer at 870 cm(-1).

A novel vibration measurement and active control method for a hinged flexible two-connected piezoelectric plate

NASA Astrophysics Data System (ADS)

Qiu, Zhi-cheng; Wang, Xian-feng; Zhang, Xian-Min; Liu, Jin-guo

2018-07-01

A novel non-contact vibration measurement method using binocular vision sensors is proposed for piezoelectric flexible hinged plate. Decoupling methods of the bending and torsional low frequency vibration on measurement and driving control are investigated, using binocular vision sensors and piezoelectric actuators. A radial basis function neural network controller (RBFNNC) is designed to suppress both the larger and the smaller amplitude vibrations. To verify the non-contact measurement method and the designed controller, an experimental setup of the flexible hinged plate with binocular vision is constructed. Experiments on vibration measurement and control are conducted by using binocular vision sensors and the designed RBFNNC controllers, compared with the classical proportional and derivative (PD) control algorithm. The experimental measurement results demonstrate that the binocular vision sensors can detect the low-frequency bending and torsional vibration effectively. Furthermore, the designed RBF can suppress the bending vibration more quickly than the designed PD controller owing to the adjustment of the RBF control, especially for the small amplitude residual vibrations.

Comparison of analysis and experiment for dynamics of low-contact-ratio spur gears

NASA Technical Reports Server (NTRS)

Oswald, Fred B.; Rebbechi, Brian; Zakrajsek, James J.; Townsend, Dennis P.; Lin, Hsiang Hsi

1991-01-01

Low-contact-ratio spur gears were tested in NASA gear-noise-rig to study gear dynamics including dynamic load, tooth bending stress, vibration, and noise. The experimental results were compared with a NASA gear dynamics code to validate the code as a design tool for predicting transmission vibration and noise. Analytical predictions and experimental data for gear-tooth dynamic loads and tooth-root bending stress were compared at 28 operating conditions. Strain gage data were used to compute the normal load between meshing teeth and the bending stress at the tooth root for direct comparison with the analysis. The computed and measured waveforms for dynamic load and stress were compared for several test conditions. These are very similar in shape, which means the analysis successfully simulates the physical behavior of the test gears. The predicted peak value of the dynamic load agrees with the measurement results within an average error of 4.9 percent except at low-torque, high-speed conditions. Predictions of peak dynamic root stress are generally within 10 to 15 percent of the measured values.

Shuttle structural dynamics characteristics: The analysis and verification

NASA Technical Reports Server (NTRS)

Modlin, C. T., Jr.; Zupp, G. A., Jr.

1985-01-01

The space shuttle introduced a new dimension in the complexity of the structural dynamics of a space vehicle. The four-body configuration exhibited structural frequencies as low as 2 hertz with a model density on the order of 10 modes per hertz. In the verification process, certain mode shapes and frequencies were identified by the users as more important than others and, as such, the test objectives were oriented toward experimentally extracting those modes and frequencies for analysis and test correlation purposes. To provide the necessary experimental data, a series of ground vibration tests (GVT's) was conducted using test articles ranging from the 1/4-scale structural replica of the space shuttle to the full-scale vehicle. The vibration test and analysis program revealed that the mode shapes and frequency correlations below 10 hertz were good. The quality of correlation of modes between 10 and 20 hertz ranged from good to fair and that of modes above 20 hertz ranged from poor to good. Since the most important modes, based on user preference, were below 10 hertz, it was judged that the shuttle structural dynamic models were adequate for flight certifications.

Vibrational spectroscopic study, structural analysis, photophysical properties and theoretical calculations of cis-(±)-2,4,5-tris(pyridin-2-yl)imidazoline

NASA Astrophysics Data System (ADS)

Baldenebro-López, Jesús; Báez-Castro, Alberto; Glossman-Mitnik, Daniel; Höpfl, Herbert; Cruz-Enríquez, Adriana; Miranda-Soto, Valentín; Parra-Hake, Miguel; Campos-Gaxiola, José J.

2017-02-01

cis-(±)-2,4,5-tris(pyridin-2-yl)imidazoline has been fully characterized by FT-IR, FT-Raman, UV-Vis and fluorescence spectroscopy, one- and two-dimensional NMR spectroscopy (1H, 1H-1H gCOSY, 1H-1H gNOESY,13C{1H} ATP, 1H-13C and 1H-15N gHSQC and 1H-13C gHMBC), high-resolution mass spectrometry (HR-FAB+), TG-DSC analysis and low-temperature single-crystal X-ray diffraction analysis. Additionally, the molecular geometry and the vibrational infrared and Raman frequencies were calculated by density functional theory using the M06/6-31G(d) level of theory, showing good agreement with the experimental results. The title compound showed interesting photophysical properties, which were studied experimentally in solution and in the solid state by UV-Vis and fluorescence spectroscopy and compared to the theoretically obtained parameters using TD-DFT calculations. Natural and Mulliken atomic charges and the molecular electrostatic potential (MEP) have been mapped.

Experimental Evaluation of a Structure-Based Connectionist Network for Fault Diagnosis of Helicopter Gearboxes

NASA Technical Reports Server (NTRS)

Jammu, V. B.; Danai, K.; Lewicki, D. G.

1998-01-01

This paper presents the experimental evaluation of the Structure-Based Connectionist Network (SBCN) fault diagnostic system introduced in the preceding article. For this vibration data from two different helicopter gearboxes: OH-58A and S-61, are used. A salient feature of SBCN is its reliance on the knowledge of the gearbox structure and the type of features obtained from processed vibration signals as a substitute to training. To formulate this knowledge, approximate vibration transfer models are developed for the two gearboxes and utilized to derive the connection weights representing the influence of component faults on vibration features. The validity of the structural influences is evaluated by comparing them with those obtained from experimental RMS values. These influences are also evaluated ba comparing them with the weights of a connectionist network trained though supervised learning. The results indicate general agreement between the modeled and experimentally obtained influences. The vibration data from the two gearboxes are also used to evaluate the performance of SBCN in fault diagnosis. The diagnostic results indicate that the SBCN is effective in directing the presence of faults and isolating them within gearbox subsystems based on structural influences, but its performance is not as good in isolating faulty components, mainly due to lack of appropriate vibration features.

Molecular structure, vibrational analysis (IR and Raman) and quantum chemical investigations of 1-aminoisoquinoline

NASA Astrophysics Data System (ADS)

Sivaprakash, S.; Prakash, S.; Mohan, S.; Jose, Sujin P.

2017-12-01

Quantum chemical calculations of energy and geometrical parameters of 1-aminoisoquinoline [1-AIQ] were carried out by using DFT/B3LYP method using 6-311G (d,p), 6-311G++(d,p) and cc-pVTZ basis sets. The vibrational wavenumbers were computed for the energetically most stable, optimized geometry. The vibrational assignments were performed on the basis of potential energy distribution (PED) using VEDA program. The NBO analysis was done to investigate the intra molecular charge transfer of the molecule. The frontier molecular orbital (FMO) analysis was carried out and the chemical reactivity descriptors of the molecule were studied. The Mulliken charge analysis, molecular electrostatic potential (MEP), HOMO-LUMO energy gap and the related properties were also investigated at B3LYP level. The absorption spectrum of the molecule was studied from UV-Visible analysis by using time-dependent density functional theory (TD-DFT). Fourier Transform Infrared spectrum (FT-IR) and Raman spectrum of 1-AIQ compound were analyzed and recorded in the range 4000-400 cm-1 and 3500-100 cm-1 respectively. The experimentally determined wavenumbers were compared with those calculated theoretically and they complement each other.

Asymptotic modal analysis and statistical energy analysis

NASA Technical Reports Server (NTRS)

Dowell, Earl H.

1988-01-01

Statistical Energy Analysis (SEA) is defined by considering the asymptotic limit of Classical Modal Analysis, an approach called Asymptotic Modal Analysis (AMA). The general approach is described for both structural and acoustical systems. The theoretical foundation is presented for structural systems, and experimental verification is presented for a structural plate responding to a random force. Work accomplished subsequent to the grant initiation focusses on the acoustic response of an interior cavity (i.e., an aircraft or spacecraft fuselage) with a portion of the wall vibrating in a large number of structural modes. First results were presented at the ASME Winter Annual Meeting in December, 1987, and accepted for publication in the Journal of Vibration, Acoustics, Stress and Reliability in Design. It is shown that asymptotically as the number of acoustic modes excited becomes large, the pressure level in the cavity becomes uniform except at the cavity boundaries. However, the mean square pressure at the cavity corner, edge and wall is, respectively, 8, 4, and 2 times the value in the cavity interior. Also it is shown that when the portion of the wall which is vibrating is near a cavity corner or edge, the response is significantly higher.

Dynamic Analysis of Heavy Vehicle Medium Duty Drive Shaft Using Conventional and Composite Material

NASA Astrophysics Data System (ADS)

Kumar, Ashwani; Jain, Rajat; Patil, Pravin P.

2016-09-01

The main highlight of this study is structural and modal analysis of single piece drive shaft for selection of material. Drive shaft is used for torque carrying from vehicle transmission to rear wheel differential system. Heavy vehicle medium duty transmission drive shaft was selected as research object. Conventional materials (Steel SM45 C, Stainless Steel) and composite materials (HS carbon epoxy, E Glass Polyester Resin Composite) were selected for the analysis. Single piece composite material drive shaft has advantage over conventional two-piece steel drive shaft. It has higher specific strength, longer life, less weight, high critical speed and higher torque carrying capacity. The main criteria for drive shaft failure are strength and weight. Maximum modal frequency obtained is 919 Hz. Various harmful vibration modes (lateral vibration and torsional vibration) were identified and maximum deflection region was specified. For single-piece drive shaft the natural bending frequency should be higher because it is subjected to torsion and shear stress. Single piece drive shaft was modelled using Solid Edge and Pro-E. Finite Element Analysis was used for structural and modal analysis with actual running boundary condition like frictional support, torque and moment. FEA simulation results were validated with experimental literature results.

Measurements of the frame acoustic properties of porous and granular materials

NASA Astrophysics Data System (ADS)

Park, Junhong

2005-12-01

For porous and granular materials, the dynamic characteristics of the solid component (frame) are important design factors that significantly affect the material's acoustic properties. The primary goal of this study was to present an experimental method for measuring the vibration characteristics of this frame. The experimental setup was designed to induce controlled vibration of the solid component while minimizing the influence from coupling between vibrations of the fluid and the solid component. The Biot theory was used to verify this assumption, taking the two dilatational wave propagations and interactions into account. The experimental method was applied to measure the dynamic properties of glass spheres, lightweight microspheres, acoustic foams, and fiberglass. A continuous variation of the frame vibration characteristics with frequency similar to that of typical viscoelastic materials was measured. The vibration amplitude had minimal effects on the dynamic characteristics of the porous material compared to those of the granular material. For the granular material, materials comprised of larger particles and those under larger vibration amplitudes exhibited lower frame wave speeds and larger decay rates.

Combined Euler column vibration isolation and energy harvesting

NASA Astrophysics Data System (ADS)

Davis, R. B.; McDowell, M. D.

2017-05-01

A new device that combines vibration isolation and energy harvesting is modeled, simulated, and tested. The vibration isolating portion of the device uses post-buckled beams as its spring elements. Piezoelectric film is applied to the beams to harvest energy from their dynamic flexure. The entire device operates passively on applied base excitation and requires no external power or control system. The structural system is modeled using the elastica, and the structural response is applied as forcing on the electric circuit equation to predict the output voltage and the corresponding harvested power. The vibration isolation and energy harvesting performance is simulated across a large parameter space and the modeling approach is validated with experimental results. Experimental transmissibilities of 2% and harvested power levels of 0.36 μW are simultaneously demonstrated. Both theoretical and experimental data suggest that there is not necessarily a trade-off between vibration isolation and harvested power. That is, within the practical operational range of the device, improved vibration isolation will be accompanied by an increase in the harvested power as the forcing frequency is increased.

Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of mannitol

NASA Astrophysics Data System (ADS)

Moorthi, P. P.; Gunasekaran, S.; Swaminathan, S.; Ramkumaar, G. R.

2015-02-01

A collective experimental and theoretical study was conducted on the molecular structure and vibrational spectra of mannitol. The FT-IR and FT-Raman spectra of mannitol were recorded in the solid phase. The molecular geometry, vibrational frequencies, thermodynamic functions and atomic charges of mannitol in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking cc-pVDZ basis set. The complete vibrational assignments were performed on the basis of Total Energy Distribution (TED) of the vibrational modes. The UV absorption spectra of the title compound dissolved in water. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO methods. The first order hyperpolarizability (β0) of this novel molecular system and related properties (β, α0 and Δα) of mannitol are calculated using B3LYP/cc-pVDZ and HF/cc-pVDZ methods on the finite-field approach. By using TD-DFT calculation, electronic absorption spectra of the title compound have been predicted and a good agreement with experimental one is established. In addition, the molecular electrostatic potential (MEP) have been investigated using theoretical calculations, the calculated HOMO and LUMO energies shows that the charge transfer within the molecule.

First high resolution analysis of the 3ν2 and 3ν2 -ν2 bands of 32S16O2

NASA Astrophysics Data System (ADS)

Ulenikov, O. N.; Bekhtereva, E. S.; Gromova, O. V.; Berezkin, K. B.; Horneman, V.-M.; Sydow, C.; Maul, C.; Bauerecker, S.

2017-11-01

The second bending overtone band 3ν2 of sulfur dioxide has been studied for the first time with high resolution rotation-vibration spectroscopy. The 1530 transitions involving 728 upper state energy levels with Jmax.= 53 and Kamax . = 15 have been assigned to the 3ν2 band. The 746 transitions belonging to the 3ν2 -ν2 "hot" band have been also assigned in the region of 950-1100 cm-1. For the analysis of the assigned transitions, an effective Hamiltonian of an isolated (030) vibrational state (the Watson operator in A-reduction and Ir representation) was used. Set of 9 varied parameters was determined which reproduce the initial experimental data with the drms deviations of 9.0 ×10-4 cm-1 and 9.8 ×10-4 cm-1 for the 3ν2 and 3ν2 -ν2 bands, which are comparable with the experimental uncertainties.

FTIR, FT-Raman, FT-NMR and quantum chemical investigations of 3-acetylcoumarin.

PubMed

Arjunan, V; Sakiladevi, S; Marchewka, M K; Mohan, S

2013-05-15

3-Acetylcoumarin (3AC) was synthesised by a Knoevenagel reaction. Conformational analysis using the B3LYP method was also carried out to determine the most stable conformation of the compound. FTIR and FT-Raman spectra of 3AC have been recorded in the range 4000-400 and 4000-100 cm(-1), respectively. (1)H and (13)C NMR spectra have also been recorded. The complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the experimental FTIR and FT-Raman data and quantum mechanical studies. The experimental vibrational frequencies were compared with the wavenumbers obtained theoretically from the DFT-B3LYP/B3PW91 gradient calculations employing the standard 6-31G(**), high level 6-311++G(**) and cc-pVTZ basis sets for optimised geometry of the compound. The frontier molecular orbital energies of the compound are determined by DFT method. Copyright © 2013 Elsevier B.V. All rights reserved.

DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid

NASA Astrophysics Data System (ADS)

Renuga Devi, T. S.; Sharmi kumar, J.; Ramkumaar, G. R.

2015-02-01

The FTIR and FT-Raman spectra of 2-(cyclohexylamino)ethanesulfonic acid were recorded in the regions 4000-400 cm-1 and 4000-50 cm-1 respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and Density functional method (B3LYP) with the correlation consistent-polarized valence double zeta (cc-pVDZ) basis set and 6-311++G(d,p) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed based on the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Atomic charges were calculated using both Hartee-Fock and density functional method using the cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge Including Atomic Orbital (GIAO) method and were compared with experimental results. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using Natural Bond Orbital (NBO) analysis. The first order hyperpolarizability (β) and Molecular Electrostatic Potential (MEP) of the molecule was computed using DFT calculations. The electron density based local reactivity descriptor such as Fukui functions were calculated to explain the chemical reactivity site in the molecule.

Stochastic resonance energy harvesting for a rotating shaft subject to random and periodic vibrations: influence of potential function asymmetry and frequency sweep

NASA Astrophysics Data System (ADS)

Kim, Hongjip; Che Tai, Wei; Zhou, Shengxi; Zuo, Lei

2017-11-01

Stochastic resonance is referred to as a physical phenomenon that is manifest in nonlinear systems whereby a weak periodic signal can be significantly amplified with the aid of inherent noise or vice versa. In this paper, stochastic resonance is considered to harvest energy from two typical vibrations in rotating shafts: random whirl vibration and periodic stick-slip vibration. Stick-slip vibrations impose a constant offset in centrifugal force and distort the potential function of the harvester, leading to potential function asymmetry. A numerical analysis based on a finite element method was conducted to investigate stochastic resonance with potential function asymmetry. Simulation results revealed that a harvester with symmetric potential function generates seven times higher power than that with asymmetric potential function. Furthermore, a frequency-sweep analysis also showed that stochastic resonance has hysteretic behavior, resulting in frequency difference between up-sweep and down-sweep excitations. An electromagnetic energy harvesting system was constructed to experimentally verify the numerical analysis. In contrast to traditional stochastic resonance harvesters, the proposed harvester uses magnetic force to compensate the offset in the centrifugal force. System identification was performed to obtain the parameters needed in the numerical analysis. With the identified parameters, the numerical simulations showed good agreement with the experiment results with around 10% error, which verified the effect of potential function asymmetry and frequency sweep excitation condition on stochastic resonance. Finally, attributed to compensating the centrifugal force offset, the proposed harvester generated nearly three times more open-circuit output voltage than its traditional counterpart.

Experimental analysis of the characteristics of artificial vocal folds.

PubMed

Misun, Vojtech; Svancara, Pavel; Vasek, Martin

2011-05-01

Specialized literature presents a number of models describing the function of the vocal folds. In most of those models, an emphasis is placed on the air flowing through the glottis and, further, on the effect of the parameters of the air alone (its mass, speed, and so forth). The article focuses on the constructional definition of artificial vocal folds and their experimental analysis. The analysis is conducted for voiced source voice phonation and for the changing mean value of the subglottal pressure. The article further deals with the analysis of the pressure of the airflow through the vocal folds, which is cut (separated) into individual pulses by the vibrating vocal folds. The analysis results show that air pulse characteristics are relevant to voice generation, as they are produced by the flowing air and vibrating vocal folds. A number of artificial vocal folds have been constructed to date, and the aforementioned view of their phonation is confirmed by their analysis. The experiments have confirmed that man is able to consciously affect only two parameters of the source voice, that is, its fundamental frequency and voice intensity. The main forces acting on the vocal folds during phonation are as follows: subglottal air pressure and elastic and inertia forces of the vocal folds' structure. The correctness of the function of the artificial vocal folds is documented by the experimental verification of the spectra of several types of artificial vocal folds. Copyright © 2011 The Voice Foundation. Published by Mosby, Inc. All rights reserved.

Evaluation of Structural Isomers, Molecular Interactions, Reactivity Descriptors, and Vibrational Analysis of Tretinoin.

PubMed

Karthick, T; Tandon, Poonam; Singh, Swapnil

2017-01-01

Tretinoin is known to be a pharmaceutical drug for treating acne vulgaris, keratosis pilaris, and acute promyelocytic leukemia. In order to reveal the possible conformers of tretinoin, the energies of all the conformers through rotational bonds have been evaluated by systematic rotor search analysis. The intramolecular interactions ranging from strong hydrogen bonds to weak van der Waals forces present in tretinoin have been distinguished with the help of electron density mapping and wavefunction analysis. The global reactivity descriptors and Fukui functions of tretinoin have been calculated and discussed. The sites suitable for electrophilic attack and nucleophilic attack have been identified with the help of Hirshfeld partitioning. The vibrational spectroscopic signature of tretinoin and mixed mode band assignments have been elucidated with the help of experimental and simulated spectra.

A parameter estimation algorithm for spatial sine testing - Theory and evaluation

NASA Technical Reports Server (NTRS)

Rost, R. W.; Deblauwe, F.

1992-01-01

This paper presents the theory and an evaluation of a spatial sine testing parameter estimation algorithm that uses directly the measured forced mode of vibration and the measured force vector. The parameter estimation algorithm uses an ARMA model and a recursive QR algorithm is applied for data reduction. In this first evaluation, the algorithm has been applied to a frequency response matrix (which is a particular set of forced mode of vibration) using a sliding frequency window. The objective of the sliding frequency window is to execute the analysis simultaneously with the data acquisition. Since the pole values and the modal density are obtained from this analysis during the acquisition, the analysis information can be used to help determine the forcing vectors during the experimental data acquisition.

Molecular structure, vibrational, electronic and thermal properties of 4-vinylcyclohexene by quantum chemical calculations

NASA Astrophysics Data System (ADS)

Nagabalasubramanian, P. B.; Periandy, S.; Karabacak, Mehmet; Govindarajan, M.

2015-06-01

The solid phase FT-IR and FT-Raman spectra of 4-vinylcyclohexene (abbreviated as 4-VCH) have been recorded in the region 4000-100 cm-1. The optimized molecular geometry and vibrational frequencies of the fundamental modes of 4-VCH have been precisely assigned and analyzed with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method at 6-311++G(d,p) level basis set. The theoretical frequencies were properly scaled and compared with experimentally obtained FT-IR and FT-Raman spectra. Also, the effect due the substitution of vinyl group on the ring vibrational frequencies was analyzed and a detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated total energy distribution (TED). The time dependent DFT (TD-DFT) method was employed to predict its electronic properties, such as electronic transitions by UV-Visible analysis, HOMO and LUMO energies, molecular electrostatic potential (MEP) and various global reactivity and selectivity descriptors (chemical hardness, chemical potential, softness, electrophilicity index). Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Atomic charges obtained by Mulliken population analysis and NBO analysis are compared. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures are also calculated.

Gas-Induced Rectified Motion of a Solid Object in a Liquid-Filled Housing during Vibration: Analysis and Experiments

NASA Astrophysics Data System (ADS)

Torczynski, J. R.; O'Hern, T. J.; Clausen, J. R.; Koehler, T. P.

2017-11-01

The motion of a solid object (a piston) that fits closely within a housing filled with viscous liquid is studied. If a small amount of gas is introduced and the system is subjected to axial vibration, then the piston exhibits rectified motion when the drag on the piston depends on its position within the housing. An idealized system, in which the piston is suspended freely between two springs and the gas is replaced with two compressible bellows, is analyzed theoretically and studied experimentally. For a given vibration amplitude or frequency, the piston either remains near its original position (``up'') or moves to a different position (``down''), where its spring suspension is compressed. Analytical and experimental regime maps of the amplitudes and frequencies at which the piston is up or down are in good agreement. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

The molecular structure and vibrational, 1H and 13C NMR spectra of lidocaine hydrochloride monohydrate

NASA Astrophysics Data System (ADS)

Badawi, Hassan M.; Förner, Wolfgang; Ali, Shaikh A.

2016-01-01

The structure, vibrational and NMR spectra of the local anesthetic drug lidocaine hydrochloride monohydrate salt were investigated by B3LYP/6-311G∗∗ calculations. The lidocaine·HCl·H2O salt is predicted to have the gauche structure as the predominant form at ambient temperature with NCCN and CNCC torsional angles of 110° and -123° as compared to 10° and -64°, respectively in the base lidocaine. The repulsive interaction between the two N-H bonds destabilized the gauche structure of lidocaine·HCl·H2O salt. The analysis of the observed vibrational spectra is consistent with the presence of the lidocaine salt in only one gauche conformation at room temperature. The 1H and 13C NMR spectra of lidocaine·HCl·H2O were interpreted by experimental and DFT calculated chemical shifts of the lidocaine salt. The RMSD between experimental and theoretical 1H and 13C chemical shifts for lidocaine·HCl·H2O is 2.32 and 8.21 ppm, respectively.

Theory and experiment research for ultra-low frequency maglev vibration sensor.

PubMed

Zheng, Dezhi; Liu, Yixuan; Guo, Zhanshe; Zhao, Xiaomeng; Fan, Shangchun

2015-10-01

A new maglev sensor is proposed to measure ultra-low frequency (ULF) vibration, which uses hybrid-magnet levitation structure with electromagnets and permanent magnets as the supporting component, rather than the conventional spring structure of magnetoelectric vibration sensor. Since the lower measurement limit needs to be reduced, the equivalent bearing stiffness coefficient and the equivalent damping coefficient are adjusted by the sensitivity unit structure of the sensor and the closed-loop control system, which realizes both the closed-loop control and the solving algorithms. A simple sensor experimental platform is then assembled based on a digital hardware system, and experimental results demonstrate that the lower measurement limit of the sensor is increased to 0.2 Hz under these experimental conditions, indicating promising results of the maglev sensor for ULF vibration measurements.

Theory and experiment research for ultra-low frequency maglev vibration sensor

NASA Astrophysics Data System (ADS)

Zheng, Dezhi; Liu, Yixuan; Guo, Zhanshe; Zhao, Xiaomeng; Fan, Shangchun

2015-10-01

A new maglev sensor is proposed to measure ultra-low frequency (ULF) vibration, which uses hybrid-magnet levitation structure with electromagnets and permanent magnets as the supporting component, rather than the conventional spring structure of magnetoelectric vibration sensor. Since the lower measurement limit needs to be reduced, the equivalent bearing stiffness coefficient and the equivalent damping coefficient are adjusted by the sensitivity unit structure of the sensor and the closed-loop control system, which realizes both the closed-loop control and the solving algorithms. A simple sensor experimental platform is then assembled based on a digital hardware system, and experimental results demonstrate that the lower measurement limit of the sensor is increased to 0.2 Hz under these experimental conditions, indicating promising results of the maglev sensor for ULF vibration measurements.

EFFECT OF A SHORT PERIOD WHOLE BODY VIBRATION WITH 10 HZ ON BLOOD BIOMARKERS IN WISTAR RATS

PubMed Central

Monteiro, Milena de Oliveira Bravo; de Sá-Caputo, Danúbia da Cunha; Moreira-Marconi, Eloá; Frederico, Éric Heleno Freire Ferreira; de Sousa-Gonçalves, Cintia Renata; Bernardo, Luciana Camargo; Guimarães, Carlos Alberto Sampaio; Bernardo-Filho, Mario

2017-01-01

Background: Exposure to whole body vibration exercises (WBVE), besides some biological effects, causes alterations in the concentration of some blood biomarkers. The aim of this study is to evaluate the action of vibration (10 Hz) of WBVE on the concentration of blood biomarkers in Wistar rats. Materials and Methods: Wistar rats were divided in 2 groups. The experimental group (EG) was subjected to vibrations of 10Hz (one min per day, one week, total time of seven min), while the control group (CG) has not experienced vibration. Samples of whole blood were drawn for biochemical analysis of the concentration of total cholesterol, triglycerides, HDL, LDL, VLDL, glucose, CPK, albumin, alkaline phosphates, TGP, TGO, γGT, lipase, amylase, urea and creatinine. Results: White blood cell count and a platelet-hemogram were also performed. Significant (p<0.05) increase in TGP, TGO and white blood cells and decrease in LDL concentration was found after exposure of 10Hz mechanical vibration. Conclusion: Although these findings were obtained with rats, they might contribute to try to understand better these mechanisms that occur following exposure to a frequency of 10Hz. PMID:28740939

Experimental and theoretical investigation of an impact vibration harvester with triboelectric transduction

NASA Astrophysics Data System (ADS)

Ibrahim, Alwathiqbellah; Ramini, Abdallah; Towfighian, Shahrzad

2018-03-01

There has been remarkable interest in triboelectric mechanisms because of their high efficiency, wide availability, and low-cost generation of sustainable power. Using impact vibrations, we introduce piece-wise stiffness to the system to enlarge frequency bandwidth. The triboelectric layers consist of Aluminum, which also serves as an electrode, and Polydimethylsiloxane (PDMS) with micro semi-cylindrical patterns. At the bottom of the PDMS layer, there is another Al electrode. The layers are sandwiched between the center mass of a clamped-clamped beam and its base. The center mass enhances the impact force on the triboelectric layers subjected to external vibrations. Upon impact, alternating current, caused by the contact electrification and electrostatic induction, flows between the Al electrodes. Because of the impact, the equivalent stiffness of the structure increases and as a result, the frequency bandwidth gets wider. The output voltage and power reach as large as 5.5 V, 15 μW, respectively at 0.8 g vibrational amplitude. In addition, we report how the surface charge density increases with the excitation levels. The analysis delineates the interactions between impact vibrations and triboelectric transductions. The ability of the system to achieve wider bandwidth paves the way for efficient triboelectric vibrational energy harvesters.

Experimental Analysis of the Mechanism of Hearing under Water

PubMed Central

Chordekar, Shai; Kishon-Rabin, Liat; Kriksunov, Leonid; Adelman, Cahtia; Sohmer, Haim

2015-01-01

The mechanism of human hearing under water is debated. Some suggest it is by air conduction (AC), others by bone conduction (BC), and others by a combination of AC and BC. A clinical bone vibrator applied to soft tissue sites on the head, neck, and thorax also elicits hearing by a mechanism called soft tissue conduction (STC) or nonosseous BC. The present study was designed to test whether underwater hearing at low intensities is by AC or by osseous BC based on bone vibrations or by nonosseous BC (STC). Thresholds of normal hearing participants to bone vibrator stimulation with their forehead in air were recorded and again when forehead and bone vibrator were under water. A vibrometer detected vibrations of a dry human skull in all similar conditions (in air and under water) but not when water was the intermediary between the sound source and the skull forehead. Therefore, the intensities required to induce vibrations of the dry skull in water were significantly higher than the underwater hearing thresholds of the participants, under conditions when hearing by AC and osseous BC is not likely. The results support the hypothesis that hearing under water at low sound intensities may be attributed to nonosseous BC (STC). PMID:26770975

Synthesis, characterization, and DFT studies of a new chiral ionic liquid from (S)-1-phenylethylamine

NASA Astrophysics Data System (ADS)

Cui, Shuya; Wang, Tao; Hu, Xiaoli

2014-12-01

A new chiral ionic liquid was synthesized from (S)-1-phenylethylamine and it was studied by IR, Raman, polarimetry, NMR and X-ray crystal diffraction. Its vibrational spectral bands are precisely ascribed to the studied structure with the aid of DFT theoretical calculations. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. The vibrational spectral data obtained from IR and Raman spectra are assigned based on the results of the theoretical calculations by the DFT-B3LYP method at 6-311G(d,p) level. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The vibrational modes assignments were performed by using the animation option of GaussView5.0 graphical interface for Gaussian program.

Experiments on vibration control of a piezoelectric laminated paraboloidal shell

NASA Astrophysics Data System (ADS)

Yue, Honghao; Lu, Yifan; Deng, Zongquan; Tzou, Hornsen

2017-01-01

A paraboloidal shell plays a key role in aerospace and optical structural systems applied to large optical reflector, communications antenna, rocket fairing, missile radome, etc. Due to the complexity of analytical procedures, an experimental study of active vibration control of a piezoelectric laminated paraboloidal shell by positive position feedback is carried out. Sixteen PVDF patches are laminated inside and outside of the shell, in which eight of them are used as sensors and eight as actuators to control the vibration of the first two natural modes. Lower natural frequencies and vibration modes of the paraboloidal shell are obtained via the frequency response function analysis by Modal VIEW software. A mathematical model of the control system is formulated by means of parameter identification. The first shell mode is controlled as well as coupled the first and second modes based on the positive position feedback (PPF) algorithm. To minimize the control energy consumption in orbit, an adaptive modal control method is developed in this study by using the PPF in laboratory experiments. The control system collects vibration signals from the piezoelectric sensors to identify location(s) of the largest vibration amplitudes and then select the best two from eight PVDF actuators to apply control forces so that the modal vibration suppression could be accomplished adaptively and effectively.

A velocity-amplified electromagnetic energy harvester for small amplitude vibration

NASA Astrophysics Data System (ADS)

Klein, J.; Zuo, L.

2017-09-01

Dedicated, self-powered wireless sensors are widely being studied for use throughout many industries to monitor everyday operations, maintain safety, and report performance characteristics. To enable sensors to power themselves, harvesting energy from machine vibration has been studied, however, its overall effectiveness can be hampered due to small vibration amplitudes and thus limited harvestable energy density. This paper addresses the issue by proposing a novel vibration energy harvester architecture in which a compliant mechanism and proof mass system is used to amplify the vibrational velocity of machine vibration for a linear electromagnetic generator. A prototype has been fabricated and experimentally characterized to verify its effectiveness. When operating at its natural frequency in a low base amplitude, 0.001 inch (25.4 μm) at 19.4 Hz, during lab tests, the harvester has been shown to produce up to 0.91 V AC open voltage, and a maximum power of 2 mW, amplifying the relative proof mass velocity by approximately 5.4 times. This method of locally increasing the machine vibrational velocity has been shown to be a viable option for increasing the potential power output of an energy harvester. In addition, a mathematical model is created based on pseudo-rigid-body dynamics and the analysis matches closely with experiments.

Passive vibration isolation of reaction wheel disturbances using a low frequency flexible space platform

NASA Astrophysics Data System (ADS)

Kamesh, D.; Pandiyan, R.; Ghosal, Ashitava

2012-03-01

Reaction wheel assemblies (RWAs) are momentum exchange devices used in fine pointing control of spacecrafts. Even though the spinning rotor of the reaction wheel is precisely balanced to minimize emitted vibration due to static and dynamic imbalances, precision instrument payloads placed in the neighborhood can always be severely impacted by residual vibration forces emitted by reaction wheel assemblies. The reduction of the vibration level at sensitive payloads can be achieved by placing the RWA on appropriate mountings. A low frequency flexible space platform consisting of folded continuous beams has been designed to serve as a mount for isolating a disturbance source in precision payloads equipped spacecrafts. Analytical and experimental investigations have been carried out to test the usefulness of the low frequency flexible platform as a vibration isolator for RWAs. Measurements and tests have been conducted at varying wheel speeds, to quantify and characterize the amount of isolation obtained from the reaction wheel generated vibration. These tests are further extended to other variants of similar design in order to bring out the best isolation for given disturbance loads. Both time and frequency domain analysis of test data show that the flexible beam platform as a mount for reaction wheels is quite effective and can be used in spacecrafts for passive vibration control.

The artificial neural network modelling of the piezoelectric actuator vibrations using laser displacement sensor

NASA Astrophysics Data System (ADS)

Paralı, Levent; Sarı, Ali; Kılıç, Ulaş; Şahin, Özge; Pěchoušek, Jiří

2017-09-01

We report an improvement of the artificial neural network (ANN) modelling of a piezoelectric actuator vibration based on the experimental data. The controlled vibrations of an actuator were obtained by utilizing the swept-sine signal excitation. The peak value in the displacement signal response was measured by a laser displacement sensor. The piezoelectric actuator was modelled in both linear and nonlinear operating range. A consistency from 90.3 up to 98.9% of ANN modelled output values and experimental ones was reached. The obtained results clearly demonstrate exact linear relationship between the ANN model and experimental values.

Influence of vibration on structure rheological properties of a highly concentrated suspension

NASA Astrophysics Data System (ADS)

Ouriev Uriev, Boris N.; Uriev, Naum B.

2005-08-01

The influence of mechanical vibration on the flow properties of a highly concentrated multiphase food system is explored in this work. An experimental set-up was designed and adapted to a conventional rotational rheometer with precise rheological characterization capability. A number of calibration tests were performed prior to fundamental experiments with a highly concentrated chocolate suspension. Also, the prediction of wall slippage in shear flow under vibration was evaluated. Analysis of the boundary conditions shows that no side effects such as wall slippage or the Taylor effect were present during the shear experiment under vibration. It was found that superposition of mechanical vibration and shear flow radically decreases the shear viscosity. Comparison between reference shear viscosities at specified shear rates and those measured under vibration shows considerable differences in flow properties. Conversion of the behaviour of the concentrated suspension from strongly shear-thinning to Newtonian flow is reported. Also, the appearance of vibration-induced dilatancy as a new phenomenon is described. It is suggested to relate such phenomena to the non-equilibrium between structure formation and disintegration under vibration and hydrodynamic forces of shear flow. The influence of vibration on structure formation can be well observed during measurement of the yield value of the chocolate suspension under vibration. Comparison with reference data shows how sensitive the structure of the concentrated suspension is to vibration in general. The effects and observations revealed provide a solid basis for further fundamental investigations of structure formation regularities in the flow of any highly concentrated system. The results also show the technological potential for non-conventional treatment of concentrated, multiphase systems.

Multilevel microvibration test for performance predictions of a space optical load platform

NASA Astrophysics Data System (ADS)

Li, Shiqi; Zhang, Heng; Liu, Shiping; Wang, Yue

2018-05-01

This paper presents a framework for the multilevel microvibration analysis and test of a space optical load platform. The test framework is conducted on three levels, including instrument, subsystem, and system level. Disturbance source experimental investigations are performed to evaluate the vibration amplitude and study vibration mechanism. Transfer characteristics of space camera are validated by a subsystem test, which allows the calculation of transfer functions from various disturbance sources to optical performance outputs. In order to identify the influence of the source on the spacecraft performance, a system level microvibration measurement test has been performed on the ground. From the time domain analysis and spectrum analysis of multilevel microvibration tests, we concluded that the disturbance source has a significant effect on its installation position. After transmitted through mechanical links, the residual vibration reduces to a background noise level. In addition, the angular microvibration of the platform jitter is mainly concentrated in the rotation of y-axes. This work is applied to a real practical application involving the high resolution satellite camera system.

Spectroscopic studies and quantum chemical investigations of (3,4-dimethoxybenzylidene) propanedinitrile

NASA Astrophysics Data System (ADS)

Gupta, Ujval; Kumar, Vinay; Singh, Vivek K.; Kant, Rajni; Khajuria, Yugal

2015-04-01

The Fourier Transform Infrared (FTIR), Ultra-Violet Visible (UV-Vis) spectroscopy and Thermogravimetric (TG) analysis of (3,4-dimethoxybenzylidene) propanedinitrile have been carried out and investigated using quantum chemical calculations. The molecular geometry, harmonic vibrational frequencies, Mulliken charges, natural atomic charges and thermodynamic properties in the ground state have been investigated by using Hartree Fock Theory (HF) and Density Functional Theory (DFT) using B3LYP functional with 6-311G(d,p) basis set. Both HF and DFT methods yield good agreement with the experimental data. Vibrational modes are assigned with the help of Vibrational Energy Distribution Analysis (VEDA) program. UV-Visible spectrum was recorded in the spectral range of 190-800 nm and the results are compared with the calculated values using TD-DFT approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results obtained from the studies of Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are used to calculate molecular parameters like ionization potential, electron affinity, global hardness, electron chemical potential and global electrophilicity.

The spectroscopic (FTIR, FT-Raman and UV-Vis spectra), DFT and normal coordinate computations of m-nitromethylbenzoate

NASA Astrophysics Data System (ADS)

Gnanasambandan, T.; Gunasekaran, S.; Seshadri, S.

2013-08-01

A combined experimental and theoretical study on molecular structure, vibrational spectra, NBO and UV-spectral analysis of m-nitromethylbenzoate (MNMB) has been reported in the present work. The FT-IR solid phase (4000-400 cm-1) and FT-Raman spectra (3500-100 cm-1) of MNMB was recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of MNMB in the ground-state have been calculated by using the density functional method B3LYP with 6-31G (d,p) and 6-31+G(d,p) basis sets. 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 Methodology (SQMFF). Stability of the molecule arising from hyperconjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ∗ antibonding orbitals and E(2) energies confirms the occurrence of ICT (Intra-molecular Charge Transfer) within the molecule. The UV spectrum was measured in ethyl acetate solution. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) result complements the experimental findings. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Finally the calculation results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra.

FT-IR and Raman spectra, DFT and SQMFF calculations for geometrical interpretation and vibrational analysis of 3-nitro-p-toluic acid

NASA Astrophysics Data System (ADS)

Nataraj, A.; Balachandran, V.; Karthick, T.

2012-08-01

The Fourier transform infrared (FT-IR) and FT-Raman of 3-nitro-p-toluic acid (NTA) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of ab initio and density functional theory (DFT) methods. 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). The optimized geometric bond lengths and bond angles obtained by computation show good agreement with experimental data of the relative compound. The computed dimer parameters also show good agreement with experimental data. The first hyperpolarizability (β0) of this noval molecular system and related properties (β, α0, and Δα) of NTA are calculated using B3LYP/6-311++G(d,p) method on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* antibonding orbital and second order delocalization energies E(2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. The calculated HOMO and LUMO energies also show that charge transfer occurs within the molecule. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra.

Theoretical DFT, vibrational and NMR studies of benzimidazole and alkyl derivatives

NASA Astrophysics Data System (ADS)

Infante-Castillo, Ricardo; Rivera-Montalvo, Luis A.; Hernández-Rivera, Samuel P.

2008-04-01

Benzimidazoles are heterocyclic compounds that have awaked great interest during the last few years because of their proven biological activity as antiviral, antimicrobial, and antitumoral agents. For this reason, the development of a systematic FT-IR, FT-Raman and NMR study of 1-substituted compounds in 2-methylbenzimidazole constitutes a significant tool in understanding the molecular dynamics and the structural parameters that govern their behavior. Two new 1-alkyl-2-methylbenzimidazoles compounds were synthesized from reaction of 2-methylbenzimidazole with primary and secondary alkyl halides using a strong base as a catalyst. These compounds were purified and characterized by elemental analysis and different spectroscopic methods. The comparative analysis of vibrational modes of benzimidazole and its alkyl derivatives show that regions of absorption are very similar in all of them. However, changes are produced at low frequencies specifically in the C-H out of plane deformations, ring breathing and ring skeletal vibrations. The ring out-of plane bending modes shift by 10-15 cm -1 in some cases as results of alkyl substitution. The theoretical calculated spectra, using Density Functional Theory (DFT) approximation, and experimental results were consistent with each other. The GIAO method was used to calculate absolute shieldings, which agree consistently with those measured by 1H and 13C NMR. The consistency and efficiency of the GIAO 13C and 1H NMR calculations were thoroughly checked by the analysis of statistical parameters concerning computed and experimental 13C and 1H NMR chemical shift values of the studied compounds.

Detection of the Vibration Signal from Human Vocal Folds Using a 94-GHz Millimeter-Wave Radar

PubMed Central

Chen, Fuming; Li, Sheng; Zhang, Yang; Wang, Jianqi

2017-01-01

The detection of the vibration signal from human vocal folds provides essential information for studying human phonation and diagnosing voice disorders. Doppler radar technology has enabled the noncontact measurement of the human-vocal-fold vibration. However, existing systems must be placed in close proximity to the human throat and detailed information may be lost because of the low operating frequency. In this paper, a long-distance detection method, involving the use of a 94-GHz millimeter-wave radar sensor, is proposed for detecting the vibration signals from human vocal folds. An algorithm that combines empirical mode decomposition (EMD) and the auto-correlation function (ACF) method is proposed for detecting the signal. First, the EMD method is employed to suppress the noise of the radar-detected signal. Further, the ratio of the energy and entropy is used to detect voice activity in the radar-detected signal, following which, a short-time ACF is employed to extract the vibration signal of the human vocal folds from the processed signal. For validating the method and assessing the performance of the radar system, a vibration measurement sensor and microphone system are additionally employed for comparison. The experimental results obtained from the spectrograms, the vibration frequency of the vocal folds, and coherence analysis demonstrate that the proposed method can effectively detect the vibration of human vocal folds from a long detection distance. PMID:28282892

Simple method for measuring vibration amplitude of high power airborne ultrasonic transducer: using thermo-couple.

PubMed

Saffar, Saber; Abdullah, Amir

2014-03-01

Vibration amplitude of transducer's elements is the influential parameters in the performance of high power airborne ultrasonic transducers to control the optimum vibration without material yielding. The vibration amplitude of elements of provided high power airborne transducer was determined by measuring temperature of the provided high power airborne transducer transducer's elements. The results showed that simple thermocouples can be used both to measure the vibration amplitude of transducer's element and an indicator to power transmission to the air. To verify our approach, the power transmission to the air has been investigated by other common method experimentally. The experimental results displayed good agreement with presented approach. Copyright © 2013 Elsevier B.V. All rights reserved.

The Shock and Vibration Digest, Volume 14, Number 2, February 1982

DTIC Science & Technology

1982-02-01

figurations. 75 4J DUCTS 82-424 (Also see No. 346) Coupling Lou Factors for Statistical Energy Analysis of Sound Transnission at Rectangular...waves, Sound waves, Wave props- tures by means of statistical energy analysis (SEA) coupling gation loss factors for the structure-borne sound...multilayered panels are discussed. Statistical energy analysis (SEA) has proved to be a promising Experimental results of stiffened panels, damping tape

Study of vibrations produced by a vibrating beam used for vibrating concretes. [and their transmission to human operator

NASA Technical Reports Server (NTRS)

Silas, C.; Brindeu, L.; Grosanu, I.; Cioara, T.

1974-01-01

For compacting concretes in building, vibrating beams are used. The vibrations are generated by inertial vibrators, and the beam is normally displaced by the operator by means of a handle that is elastically fastened to the beam by means of rubber pads. Considered are vibrations transmitted to the operator, taking into account the beam's shock vibration motions. The steady state motion of a dynamic beam pattern is studied, and results of experimental tests with existing equipment are presented.

Synchronous dynamics of a coupled shaft/bearing/housing system with auxiliary support from a clearance bearing: Analysis and experiment

NASA Technical Reports Server (NTRS)

Lawen, James L., Jr.; Flowers, George T.

1995-01-01

This study examines the response of a flexible rotor supported by load sharing between linear bearings and an auxiliary clearance bearing. The objective is to develop a better understanding of the dynamical behavior of a magnetic bearing supported rotor system interacting with auxiliary bearings during a critical operating condition. Of particular interest is the effect of coupling between the bearing/housing and shaft vibration on the rotordynamical responses. A simulation model is developed and a number of studies are performed for various parametric configurations. An experimental investigation is also conducted to compare and verify the rotordynamic behavior predicted by the simulation studies. A strategy for reducing synchronous shaft vibration through appropriate design of coupled shaft/bearing/housing vibration modes is identified.

DFT study of conformational and vibrational characteristics of 2-(2-hydroxyphenyl)benzothiazole molecule.

PubMed

Pandey, Urmila; Srivastava, Mayuri; Singh, R P; Yadav, R A

2014-08-14

The conformational and IR and Raman spectral studies of 2-(2-hydroxyphenyl)benzothiazole have been carried out by using the DFT method at the B3LYP/6-311++G(**) level. The detailed vibrational assignments have been done on the basis of calculated potential energy distributions. Comparative studies of molecular geometries, atomic charges and vibrational fundamentals of all the conformers have been made. There are four possible conformers for this molecule. The optimized geometrical parameters obtained by B3LYP/6-311++G(**) method showed good agreement with the experimental X-ray data. The atomic polar tensor (APT) charges, Mulliken atomic charges, natural bond orbital (NBO) analysis and HOMO-LUMO energy gap of HBT and its conformers were also computed. Copyright © 2014 Elsevier B.V. All rights reserved.

Electron-Mediated Phonon-Phonon Coupling Drives the Vibrational Relaxation of CO on Cu(100)

NASA Astrophysics Data System (ADS)

Novko, D.; Alducin, M.; Juaristi, J. I.

2018-04-01

We bring forth a consistent theory for the electron-mediated vibrational intermode coupling that clarifies the microscopic mechanism behind the vibrational relaxation of adsorbates on metal surfaces. Our analysis points out the inability of state-of-the-art nonadiabatic theories to quantitatively reproduce the experimental linewidth of the CO internal stretch mode on Cu(100) and it emphasizes the crucial role of the electron-mediated phonon-phonon coupling in this regard. The results demonstrate a strong electron-mediated coupling between the internal stretch and low-energy CO modes, but also a significant role of surface motion. Our nonadiabatic theory is also able to explain the temperature dependence of the internal stretch phonon linewidth, thus far considered a sign of the direct anharmonic coupling.

Bearing monitoring

NASA Astrophysics Data System (ADS)

Xu, Roger; Stevenson, Mark W.; Kwan, Chi-Man; Haynes, Leonard S.

2001-07-01

At Ford Motor Company, thrust bearing in drill motors is often damaged by metal chips. Since the vibration frequency is several Hz only, it is very difficult to use accelerometers to pick up the vibration signals. Under the support of Ford and NASA, we propose to use a piezo film as a sensor to pick up the slow vibrations of the bearing. Then a neural net based fault detection algorithm is applied to differentiate normal bearing from bad bearing. The first step involves a Fast Fourier Transform which essentially extracts the significant frequency components in the sensor. Then Principal Component Analysis is used to further reduce the dimension of the frequency components by extracting the principal features inside the frequency components. The features can then be used to indicate the status of bearing. Experimental results are very encouraging.

MARVEL analysis of the measured high-resolution spectra of 14NH3

NASA Astrophysics Data System (ADS)

Al Derzi, Afaf R.; Furtenbacher, Tibor; Tennyson, Jonathan; Yurchenko, Sergei N.; Császár, Attila G.

2015-08-01

Accurate, experimental rotational-vibrational energy levels and line positions, with associated labels and uncertainties, are reported for the ground electronic state of the symmetric-top 14NH3 molecule. All levels and lines are based on critically reviewed and validated high-resolution experimental spectra taken from 56 literature sources. The transition data are in the 0.7-17 000 cm-1 region, with a large gap between 7000 and 15 000 cm-1. The MARVEL (Measured Active Rotational-Vibrational Energy Levels) algorithm is used to determine the energy levels. Out of the 29 450 measured transitions 10 041 and 18 947 belong to ortho- and para-14NH3, respectively. A careful analysis of the related experimental spectroscopic network (SN) allows 28 530 of the measured transitions to be validated, 18 178 of these are unique, while 462 transitions belong to floating components. Despite the large number of spectroscopic measurements published over the last 80 years, the transitions determine only 30 vibrational band origins of 14NH3, 8 for ortho- and 22 for para-14NH3. The highest J value, where J stands for the rotational quantum number, for which an energy level is validated is 31. The number of experimental-quality ortho- and para-14NH3 rovibrational energy levels is 1724 and 3237, respectively. The MARVEL energy levels are checked against ones in the BYTe first-principles database, determined previously. The lists of validated lines and levels for 14NH3 are deposited in the Supporting Information to this paper. Combination of the MARVEL energy levels with first-principles absorption intensities yields a huge number of experimental-quality rovibrational lines, which should prove to be useful for the understanding of future complex high-resolution spectroscopy on 14NH3; these lines are also deposited in the Supporting Information to this paper.

Water dynamics in small reverse micelles in two solvents: two-dimensional infrared vibrational echoes with two-dimensional background subtraction.

PubMed

Fenn, Emily E; Wong, Daryl B; Fayer, M D

2011-02-07

Water dynamics as reflected by the spectral diffusion of the water hydroxyl stretch were measured in w(0) = 2 (1.7 nm diameter) Aerosol-OT (AOT)/water reverse micelles in carbon tetrachloride and in isooctane solvents using ultrafast 2D IR vibrational echo spectroscopy. Orientational relaxation and population relaxation are observed for w(0) = 2, 4, and 7.5 in both solvents using IR pump-probe measurements. It is found that the pump-probe observables are sensitive to w(0), but not to the solvent. However, initial analysis of the vibrational echo data from the water nanopool in the reverse micelles in the isooctane solvent seems to yield different dynamics than the CCl(4) system in spite of the fact that the spectra, vibrational lifetimes, and orientational relaxation are the same in the two systems. It is found that there are beat patterns in the interferograms with isooctane as the solvent. The beats are observed from a signal generated by the AOT/isooctane system even when there is no water in the system. A beat subtraction data processing procedure does a reasonable job of removing the distortions in the isooctane data, showing that the reverse micelle dynamics are the same within experimental error regardless of whether isooctane or carbon tetrachloride is used as the organic phase. Two time scales are observed in the vibrational echo data, ~1 and ~10 ps. The slower component contains a significant amount of the total inhomogeneous broadening. Physical arguments indicate that there is a much slower component of spectral diffusion that is too slow to observe within the experimental window, which is limited by the OD stretch vibrational lifetime.

Synthesis of Sine-on-Random vibration profiles for accelerated life tests based on fatigue damage spectrum equivalence

NASA Astrophysics Data System (ADS)

Angeli, Andrea; Cornelis, Bram; Troncossi, Marco

2018-03-01

In many real life environments, mechanical and electronic systems are subjected to vibrations that may induce dynamic loads and potentially lead to an early failure due to fatigue damage. Thus, qualification tests by means of shakers are advisable for the most critical components in order to verify their durability throughout the entire life cycle. Nowadays the trend is to tailor the qualification tests according to the specific application of the tested component, considering the measured field data as reference to set up the experimental campaign, for example through the so called "Mission Synthesis" methodology. One of the main issues is to define the excitation profiles for the tests, that must have, besides the (potentially scaled) frequency content, also the same damage potential of the field data despite being applied for a limited duration. With this target, the current procedures generally provide the test profile as a stationary random vibration specified by a Power Spectral Density (PSD). In certain applications this output may prove inadequate to represent the nature of the reference signal, and the procedure could result in an unrealistic qualification test. For instance when a rotating part is present in the system the component under analysis may be subjected to Sine-on-Random (SoR) vibrations, namely excitations composed of sinusoidal contributions superimposed to random vibrations. In this case, the synthesized test profile should preserve not only the induced fatigue damage but also the deterministic components of the environmental vibration. In this work, the potential advantages of a novel procedure to synthesize SoR profiles instead of PSDs for qualification tests are presented and supported by the results of an experimental campaign.

Water dynamics in small reverse micelles in two solvents: Two-dimensional infrared vibrational echoes with two-dimensional background subtraction

NASA Astrophysics Data System (ADS)

Fenn, Emily E.; Wong, Daryl B.; Fayer, M. D.

2011-02-01

Water dynamics as reflected by the spectral diffusion of the water hydroxyl stretch were measured in w0 = 2 (1.7 nm diameter) Aerosol-OT (AOT)/water reverse micelles in carbon tetrachloride and in isooctane solvents using ultrafast 2D IR vibrational echo spectroscopy. Orientational relaxation and population relaxation are observed for w0 = 2, 4, and 7.5 in both solvents using IR pump-probe measurements. It is found that the pump-probe observables are sensitive to w0, but not to the solvent. However, initial analysis of the vibrational echo data from the water nanopool in the reverse micelles in the isooctane solvent seems to yield different dynamics than the CCl4 system in spite of the fact that the spectra, vibrational lifetimes, and orientational relaxation are the same in the two systems. It is found that there are beat patterns in the interferograms with isooctane as the solvent. The beats are observed from a signal generated by the AOT/isooctane system even when there is no water in the system. A beat subtraction data processing procedure does a reasonable job of removing the distortions in the isooctane data, showing that the reverse micelle dynamics are the same within experimental error regardless of whether isooctane or carbon tetrachloride is used as the organic phase. Two time scales are observed in the vibrational echo data, ~1 and ~10 ps. The slower component contains a significant amount of the total inhomogeneous broadening. Physical arguments indicate that there is a much slower component of spectral diffusion that is too slow to observe within the experimental window, which is limited by the OD stretch vibrational lifetime.

Pain control in orthodontics using a micropulse vibration device: A randomized clinical trial.

PubMed

Lobre, Wendy D; Callegari, Brent J; Gardner, Gary; Marsh, Curtis M; Bush, Anneke C; Dunn, William J

2016-07-01

To investigate the relationship between a micropulse vibration device and pain perception during orthodontic treatment. This study was a parallel group, randomized clinical trial. A total of 58 patients meeting eligibility criteria were assigned using block allocation to one of two groups: an experimental group using the vibration device or a control group (n  =  29 for each group). Patients used the device for 20 minutes daily. Patients rated pain intensity on a visual analog scale at appropriate intervals during the weeks after the separator or archwire appointment. Data were analyzed using repeated measures analysis of variance at α  =  .05. During the 4-month test period, significant differences between the micropulse vibration device group and the control group for overall pain (P  =  .002) and biting pain (P  =  .003) were identified. The authors observed that perceived pain was highest at the beginning of the month, following archwire adjustment. The micropulse vibration device significantly lowered the pain scores for overall pain and biting pain during the 4-month study period.