Principles of Vibrational Spectroscopic Methods and their Application to Bioanalysis
DEFF Research Database (Denmark)
Moore, David S.; Jepsen, Peter Uhd; Volka, Karel
2014-01-01
or nanostructures. Finally, terahertz spectroscopy has given many new possibilities for studies of low-frequency interactions between electromagnetic radiation and biomaterials. In contrast to spectroscopic techniques at shorter wavelengths, THz spectroscopy directly probes long-range dynamics in biomolecules (such...
Wang, Jie; Paszti, Zoltan; Clarke, Matthew L; Chen, Xiaoyun; Chen, Zhan
2007-05-31
We demonstrate both theoretically and experimentally that the combination of vibrational spectroscopic techniques on samples can be used to deduce more detailed structural information of interfacial proteins and peptides. Such an approach can be used to elucidate structures of proteins or peptides at interfaces, such as at the solid/liquid interface or in cell membranes. We also discuss that the controlled perturbations may provide more measured parameters for structural studies on such proteins and peptides. In this paper, we will demonstrate that optical spectroscopic techniques such as polarized Fourier transform infrared spectroscopy (FTIR), sum frequency generation (SFG) vibrational spectroscopy, and higher order nonlinear vibrational spectroscopies can be used to deduce different and complementary structural information of molecules at interfaces (e.g., orientation information of certain functional groups and secondary structures of interfacial proteins). Also, we believe that controlled perturbations on samples, such as variation of sample temperature, application of electrical fields, and alternation of substrate roughness, can provide more detailed information regarding the interfacial structures of proteins and peptides. The development of nonlinear vibrational spectroscopies, such as SFG and four-wave mixing vibrational spectroscopy, to examine interfacial protein and peptide structures, and introduction of external perturbations on samples should be able to substantially advance our knowledge in understanding structures and thus functions of proteins and peptides at interfaces.
Vibrational spectroscopic characterization of fluoroquinolones
Neugebauer, U.; Szeghalmi, A.; Schmitt, M.; Kiefer, W.; Popp, J.; Holzgrabe, U.
2005-05-01
Quinolones are important gyrase inhibitors. Even though they are used as active agents in many antibiotics, the detailed mechanism of action on a molecular level is so far not known. It is of greatest interest to shed light on this drug-target interaction to provide useful information in the fight against growing resistances and obtain new insights for the development of new powerful drugs. To reach this goal, on a first step it is essential to understand the structural characteristics of the drugs and the effects that are caused by the environment in detail. In this work we report on Raman spectroscopical investigations of a variety of gyrase inhibitors (nalidixic acid, oxolinic acid, cinoxacin, flumequine, norfloxacin, ciprofloxacin, lomefloxacin, ofloxacin, enoxacin, sarafloxacin and moxifloxacin) by means of micro-Raman spectroscopy excited with various excitation wavelengths, both in the off-resonance region (532, 633, 830 and 1064 nm) and in the resonance region (resonance Raman spectroscopy at 244, 257 and 275 nm). Furthermore DFT calculations were performed to assign the vibrational modes, as well as for an identification of intramolecular hydrogen bonding motifs. The effect of small changes in the drug environment was studied by adding successively small amounts of water until physiological low concentrations of the drugs in aqueous solution were obtained. At these low concentrations resonance Raman spectroscopy proved to be a useful and sensitive technique. Supplementary information was obtained from IR and UV/vis spectroscopy.
Transient full-field vibration measurement using spectroscopical stereo photogrammetry.
Yue, Kaiduan; Li, Zhongke; Zhang, Ming; Chen, Shan
2010-12-20
Contrasted with other vibration measurement methods, a novel spectroscopical photogrammetric approach is proposed. Two colored light filters and a CCD color camera are used to achieve the function of two traditional cameras. Then a new calibration method is presented. It focuses on the vibrating object rather than the camera and has the advantage of more accuracy than traditional camera calibration. The test results have shown an accuracy of 0.02 mm.
Molecular structure, vibrational spectroscopic studies and natural ...
Indian Academy of Sciences (India)
pp. 845–860. Molecular structure, vibrational spectroscopic studies and natural bond orbital analysis of 7-amino-4-trifluoromethyl coumarin ..... [15] A Frisch, A B Nielsen and A J Holder, GAUSSIANVIEW Users Manual, Gaussian. Inc., Pittsburgh, PA (2000). [16] S Selladurai and K Subramanian, Acta Crystallogr. C48, 281 ...
Vibrational and electronic spectroscopic studies of melatonin
Singh, Gurpreet; Abbas, J. M.; Dogra, Sukh Dev; Sachdeva, Ritika; Rai, Bimal; Tripathi, S. K.; Prakash, Satya; Sathe, Vasant; Saini, G. S. S.
2014-01-01
We report the infrared absorption and Raman spectra of melatonin recorded with 488 and 632.8 nm excitations in 3600-2700 and 1700-70 cm-1 regions. Further, we optimized molecular structure of the three conformers of melatonin within density functional theory calculations. Vibrational frequencies of all three conformers have also been calculated. Observed vibrational bands have been assigned to different vibrational motions of the molecules on the basis of potential energy distribution calculations and calculated vibrational frequencies. Observed band positions match well with the calculated values after scaling except Nsbnd H stretching mode frequencies. It is found that the observed and calculated frequencies mismatch of Nsbnd H stretching is due to intermolecular interactions between melatonin molecules.
Spectroscopic probes of vibrationally excited molecules at chemically significant energies
Energy Technology Data Exchange (ETDEWEB)
Rizzo, T.R. [Univ. of Rochester, NY (United States)
1993-12-01
This project involves the application of multiple-resonance spectroscopic techniques for investigating energy transfer and dissociation dynamics of highly vibrationally excited molecules. Two major goals of this work are: (1) to provide information on potential energy surfaces of combustion related molecules at chemically significant energies, and (2) to test theoretical modes of unimolecular dissociation rates critically via quantum-state resolved measurements.
Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: II. Spectroscopic Map.
Daly, Clyde A; Berquist, Eric J; Brinzer, Thomas; Garrett-Roe, Sean; Lambrecht, Daniel S; Corcelli, Steven A
2016-12-15
The primary challenge for connecting molecular dynamics (MD) simulations to linear and two-dimensional infrared measurements is the calculation of the vibrational frequency for the chromophore of interest. Computing the vibrational frequency at each time step of the simulation with a quantum mechanical method like density functional theory (DFT) is generally prohibitively expensive. One approach to circumnavigate this problem is the use of spectroscopic maps. Spectroscopic maps are empirical relationships that correlate the frequency of interest to properties of the surrounding solvent that are readily accessible in the MD simulation. Here, we develop a spectroscopic map for the asymmetric stretch of CO2 in the 1-butyl-3-methylimidazolium hexafluorophosphate ([C4C1im][PF6]) ionic liquid (IL). DFT is used to compute the vibrational frequency of 500 statistically independent CO2-[C4C1im][PF6] clusters extracted from an MD simulation. When the map was tested on 500 different CO2-[C4C1im][PF6] clusters, the correlation coefficient between the benchmark frequencies and the predicted frequencies was R = 0.94, and the root-mean-square error was 2.7 cm-1. The calculated distribution of frequencies also agrees well with experiment. The spectroscopic map required information about the CO2 angle, the electrostatics of the surrounding solvent, and the Lennard-Jones interaction between the CO2 and the IL. The contribution of each term in the map was investigated using symmetry-adapted perturbation theory calculations.
Multivariate Chemical Image Fusion of Vibrational Spectroscopic Imaging Modalities
Directory of Open Access Journals (Sweden)
Aoife A. Gowen
2016-07-01
Full Text Available Chemical image fusion refers to the combination of chemical images from different modalities for improved characterisation of a sample. Challenges associated with existing approaches include: difficulties with imaging the same sample area or having identical pixels across microscopic modalities, lack of prior knowledge of sample composition and lack of knowledge regarding correlation between modalities for a given sample. In addition, the multivariate structure of chemical images is often overlooked when fusion is carried out. We address these challenges by proposing a framework for multivariate chemical image fusion of vibrational spectroscopic imaging modalities, demonstrating the approach for image registration, fusion and resolution enhancement of chemical images obtained with IR and Raman microscopy.
Laboratory spectroscopic study and astronomical detection of vibrationally excited n-propyl cyanide
Müller, Holger S. P.; Walters, Adam; Wehres, Nadine; Belloche, Arnaud; Wilkins, Olivia H.; Liu, Delong; Vicente, Rémi; Garrod, Robin T.; Menten, Karl M.; Lewen, Frank; Schlemmer, Stephan
2016-11-01
Context. We performed a spectral line survey called Exploring Molecular Complexity with ALMA (EMoCA) toward Sagittarius B2(N) between 84.1 and 114.4 GHz with the Atacama Large Millimeter/submillimeter Array (ALMA) in its Cycles 0 and 1. We determined line intensities of n-propyl cyanide in the ground vibrational states of its gauche and anti conformers toward the hot molecular core Sagittarius B2(N2) which suggest that we should also be able to detect transitions pertaining to excited vibrational states. Aims: We wanted to determine spectroscopic parameters of low-lying vibrational states of both conformers of n-propyl cyanide to search for them in our ALMA data. Methods: We recorded laboratory rotational spectra of n-propyl cyanide in two spectral windows between 36 and 127 GHz. We searched for emission lines produced by these states in the ALMA spectrum of Sagittarius B2(N2). We modeled their emission and the emission of the ground vibrational states assuming local thermodynamic equilibrium (LTE). Results: We have made extensive assignments of a- and b-type transitions of the four lowest vibrational states of the gauche conformer which reach J and Ka quantum numbers of 65 and 20, respectively. We assigned mostly a-type transitions for the anti conformer with J and Ka quantum numbers up to 48 and 24, respectively. Rotational and Fermi perturbations between two anti states allowed us to determine their energy difference. The resulting spectroscopic parameters enabled us to identify transitions of all four vibrational states of each conformer in our ALMA data. The emission features of all states, including the ground vibrational state, are well-reproduced with the same LTE modeling parameters, which gives us confidence in the reliability of the identifications, even for the states with only one clearly detected line. Conclusions: Emission features pertaining to the highest excited vibrational states of n-propyl cyanide reported in this work have been identified just
Conformational analysis and vibrational spectroscopic studies on dapsone
Ildiz, Gulce Ogruc; Akyuz, Sevim
2012-11-01
In this study, the theoretical conformation analysis of free dapsone has been performed by single point energy calculations at both semi-empirical PM3 and DFT/B3LYP-3-21G theory levels and three stable conformers were determined. Both the IR and Raman spectra of the molecule in solid phase have been recorded. The IR intensities and harmonic vibrational wavenumbers of each conformer were calculated by DFT method at B3LYP/6-31++G(d,p) theory level. For the fundamental characterization, the total energy distribution (TED) calculations of the vibrational modes were done using parallel quantum mechanic solution program (SQM) and the fundamental modes were assigned. The theoretical results are in agreement with the experimental ones.
Vibrational spectroscopic and structural investigations on fullerene: A DFT approach
Energy Technology Data Exchange (ETDEWEB)
Christy, P. Anto; Premkumar, S.; Asath, R. Mohamed; Mathavan, T.; Benial, A. Milton Franklin, E-mail: miltonfranklin@yahoo.com [Department of Physics, N.M.S.S.V.N. College, Madurai-625 019, Tamil Nadu (India)
2016-05-06
The molecular structure of fullerene (C{sub 60}) molecule was optimized by the DFT/B3LYP method with 6-31G and 6-31G(d,p) basis sets using Gaussian 09 program. The vibrational frequencies were calculated for the optimized molecular structure of the molecule. The calculated vibrational frequencies confirm that the molecular structure of the molecule was located at the minimum energy potential energy surface. The calculated vibrational frequencies were assigned on the basis of functional group analysis and also confirmed using the GaussView 05 software. The frontier molecular orbitals analysis was carried out. The FMOs related molecular properties were predicted. The higher ionization potential, higher electron affinity, higher softness, lower band gap energy and lower hardness values were obtained, which confirm that the fullerene molecule has a higher molecular reactivity. The Mulliken atomic charge distribution of the molecule was also calculated. Hence, these results play an important role due to its potential applications as drug delivery devices.
Huang, Xinchuan; Fortenberry, Ryan C.; Lee, Timothy J.
2013-01-01
The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of their experimental values and the D(subJ) quartic distortion constants agree with experiment to within 3%. The known gas phase O-H stretch of NNOH(+) is 3330.91 cm(exp-1), and the vibrational configuration interaction computed result is 3330.9 cm(exp-1). Other spectroscopic constants are also provided, as are the rest of the fundamental vibrational frequencies for NNOH(+) and its deuterated isotopologue. This high-accuracy data should serve to better inform future observational or experimental studies of the rovibrational bands of protonated nitrous oxide in the ISM and the laboratory.
Fortenberry, Ryan C.; Crawford, T. Daniel; Lee, Timothy J.
2012-01-01
The A 1B1 interstellar band. However, this particular molecular system has not been detected in the interstellar medium even though the related cyanomethyl radical and the isoelectronic ketenimine molecule have been found. In this study we are employing the use of proven quartic force elds and second-order vibrational perturbation theory to compute accurate spectroscopic constants and fundamental vibrational frequencies for X 1A0 CH2CN?? in order to assist in laboratory studies and astronomical observations. Keywords: Astrochemistry, ISM: molecular anions, Quartic force elds, Rotational constants, Vibrational frequencies
An interesting spectroscopic method for chromofluorogenic ...
Indian Academy of Sciences (India)
537–543. c Indian Academy of Sciences. DOI 10.1007/s12039-016-1051-y. An interesting spectroscopic method for chromofluorogenic detection of cyanide ion in aqueous solution: Disruption of intramolecular charge transfer (ICT). ABDOLHAMID ALIZADEHa,b∗. , SOHRAB GHOUZIVANDa, MOHAMMAD M KHODAEIa,∗.
Actively controlled vibration welding system and method
Cai, Wayne W.; Kang, Bongsu; Tan, Chin-An
2013-04-02
A vibration welding system includes a controller, welding horn, an active material element, and anvil assembly. The assembly may include an anvil body connected to a back plate and support member. The element, e.g., a piezoelectric stack or shape memory alloy, is positioned with respect to the assembly. The horn vibrates in a desirable first direction to form a weld on a work piece. The element controls any vibrations in a second direction by applying calibrated response to the anvil body in the second direction. A method for controlling undesirable vibrations in the system includes positioning the element with respect to the anvil assembly, connecting the anvil body to the support member through the back plate, vibrating the horn in a desirable first direction, and transmitting an input signal to the element to control vibration in an undesirable second direction.
Energy Technology Data Exchange (ETDEWEB)
Hougen, J.T. [NIST, Gaithersburg, MD (United States)
1993-12-01
The goal of this project is to use spectroscopic techniques to investigate in detail phenomena involving the vibrational quasi-continuum in a simple physical system. Acetaldehyde was chosen for the study because: (i) methyl groups have been suggested to be important promotors of intramolecular vibrational relaxation, (ii) the internal rotation of a methyl group is an easily describle large-amplitude motion, which should retain its simple character even at high levels of excitation, and (iii) the aldehyde carbonyl group offers the possibility of both vibrational and electronic probing. The present investigation of the ground electronic state has three parts: (1) understanding the {open_quotes}isolated{close_quotes} internal-rotation motion below, at, and above the top of the torsional barrier, (2) understanding in detail traditional (bond stretching and bending) vibrational fundamental and overtone states, and (3) understanding interactions involving states with multiquantum excitations of at least one of these two kinds of motion.
Vibrational spectroscopic study of nickel (II) formate, Ni(HCO 2) 2, and its aqueous solution
Edwards, H. G. M.; Knowles, A.
1992-04-01
A vibrational spectroscopic study of nickel (II) formate and its aqueous solution has been made. The vibrations characteristic of a formato—nickel complex have been assigned and it is concluded that the species Ni(HCO 2) +(HCO 2) - exists in the solid state, with monodentate ligand-to-metal bonding. The Raman spectrum of an aqueous solution of nickel (II) formate indicates that complete dissociation of the formato—nickel (II) species occurs to formate ions and nickel (II) hexa-aquo ions. Comparisons are made with other nickel (II) carboxylates.
Temperature-dependent vibrational spectroscopic study and DFT calculations of the sorbic acid
Saraiva, G. D.; Nogueira, C. E. S.; Freire, P. T. C.; de Sousa, F. F.; da Silva, J. H.; Teixeira, A. M. R.; Mendes Filho, J.
2015-02-01
This work reports a temperature-dependent vibrational spectroscopic study of the sorbic acid (C6H8O2), as well as the mode assignment at ambient conditions, based on the density functional theory. Temperature-dependent vibrational properties have been performed in polycrystalline sorbic acid through both Raman and infrared spectroscopy in the 20-300 K and 80-300 K temperature ranges, respectively. These studies present the occurrence of some modifications in the Raman spectra that could be interpreted as a low temperature phase transition undergone by sorbic acid from the monoclinic phase to an unknown phase with conformational change of the molecules in the unit cell.
Passively damped vibration welding system and method
Tan, Chin-An; Kang, Bongsu; Cai, Wayne W.; Wu, Tao
2013-04-02
A vibration welding system includes a controller, welding horn, an anvil, and a passive damping mechanism (PDM). The controller generates an input signal having a calibrated frequency. The horn vibrates in a desirable first direction at the calibrated frequency in response to the input signal to form a weld in a work piece. The PDM is positioned with respect to the system, and substantially damps or attenuates vibration in an undesirable second direction. A method includes connecting the PDM having calibrated properties and a natural frequency to an anvil of an ultrasonic welding system. Then, an input signal is generated using a weld controller. The method includes vibrating a welding horn in a desirable direction in response to the input signal, and passively damping vibration in an undesirable direction using the PDM.
Spectroscopic Chemical Analysis Methods and Apparatus
Hug, William F. (Inventor); Reid, Ray D. (Inventor); Bhartia, Rohit (Inventor); Lane, Arthur L. (Inventor)
2017-01-01
Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted along with photoluminescence spectroscopy (i.e. fluorescence and/or phosphorescence spectroscopy) to provide high levels of sensitivity and specificity in the same instrument.
Sub-THz spectroscopic characterization of vibrational modes in artificially designed DNA monocrystal
Sizov, Igor; Rahman, Masudur; Gelmont, Boris; Norton, Michael L.; Globus, Tatiana
2013-11-01
Sub-terahertz (sub-THz) vibrational spectroscopy is a new spectroscopic branch for characterizing biological macromolecules. In this work, highly resolved sub-THz resonance spectroscopy is used for characterizing engineered molecular structures, an artificially designed DNA monocrystal, built from a short DNA sequence. Using a recently developed frequency domain spectroscopic instrument operating at room temperature with high spectral and spatial resolution, we demonstrated very intense and specific spectral lines from a DNA crystal in general agreement with a computational molecular dynamics (MD) simulation of a short double stranded DNA fragment. The spectroscopic signature measured in the frequency range between 310 and 490 GHz is rich in well resolved and reproducible spectral features thus demonstrating the capability of THz resonance spectroscopy to be used for characterizing custom macromolecules and structures designed and implemented via nanotechnology for a wide variety of application domains. Analysis of MD simulation indicates that intense and narrow vibrational modes with atomic movements perpendicular (transverse) and parallel (longitudinal) to the long DNA axis coexist in dsDNA, with much higher contribution from longitudinal vibrations.
Low cost subpixel method for vibration measurement
Energy Technology Data Exchange (ETDEWEB)
Ferrer, Belen [Department of Civil Engineering, Univ. Alicante P.O. Box, 99, 03080 Alicante (Spain); Espinosa, Julian; Perez, Jorge; Acevedo, Pablo; Mas, David [Inst. of Physics Applied to the Sciences and Technologies, Univ. Alicante P.O. Box, 99, 03080 Alicante (Spain); Roig, Ana B. [Department of Optics, Univ. Alicante P.O. Box, 99, 03080 Alicante (Spain)
2014-05-27
Traditional vibration measurement methods are based on devices that acquire local data by direct contact (accelerometers, GPS) or by laser beams (Doppler vibrometers). Our proposal uses video processing to obtain the vibration frequency directly from the scene, without the need of auxiliary targets or devices. Our video-vibrometer can obtain the vibration frequency at any point in the scene and can be implemented with low-cost devices, such as commercial cameras. Here we present the underlying theory and some experiments that support our technique.
Multiaxis Rainflow Fatigue Methods for Nonstationary Vibration
Irvine, T.
2016-01-01
Mechanical structures and components may be subjected to cyclical loading conditions, including sine and random vibration. Such systems must be designed and tested accordingly. Rainflow cycle counting is the standard method for reducing a stress time history to a table of amplitude-cycle pairings prior to the Palmgren-Miner cumulative damage calculation. The damage calculation is straightforward for sinusoidal stress but very complicated for random stress, particularly for nonstationary vibration. This paper evaluates candidate methods and makes a recommendation for further study of a hybrid technique.
Multiaxis Rainflow Fatigue Methods for Nonstationary Vibration
Irvine, T.
2016-09-01
Mechanical structures and components may be subjected to cyclical loading conditions, including sine and random vibration. Such systems must be designed and tested according. Rainflow cycle counting is the standard method for reducing a stress time history to a table of amplitude-cycle pairings prior to the Palmgren-Miner cumulative damage calculation. The damage calculation is straightforward for sinusoidal stress but very complicated for random stress, particularly for nonstationary vibration. This paper evaluates candidate methods and makes a recommendation for further study of a hybrid technique.
Selective spectroscopic methods for water analysis
Energy Technology Data Exchange (ETDEWEB)
Vaidya, Bikas [Iowa State Univ., Ames, IA (United States)
1997-06-24
This dissertation explores in large part the development of a few types of spectroscopic methods in the analysis of water. Methods for the determination of some of the most important properties of water like pH, metal ion content, and chemical oxygen demand are investigated in detail. This report contains a general introduction to the subject and the conclusions. Four chapters and an appendix have been processed separately. They are: chromogenic and fluorogenic crown ether compounds for the selective extraction and determination of Hg(II); selective determination of cadmium in water using a chromogenic crown ether in a mixed micellar solution; reduction of chloride interference in chemical oxygen demand determination without using mercury salts; structural orientation patterns for a series of anthraquinone sulfonates adsorbed at an aminophenol thiolate monolayer chemisorbed at gold; and the role of chemically modified surfaces in the construction of miniaturized analytical instrumentation.
Method and apparatus for vibrating a substrate during material formation
Bailey, Jeffrey A [Richland, WA; Roger, Johnson N [Richland, WA; John, Munley T [Benton City, WA; Walter, Park R [Benton City, WA
2008-10-21
A method and apparatus for affecting the properties of a material include vibrating the material during its formation (i.e., "surface sifting"). The method includes the steps of providing a material formation device and applying a plurality of vibrations to the material during formation, which vibrations are oscillations having dissimilar, non-harmonic frequencies and at least two different directions. The apparatus includes a plurality of vibration sources that impart vibrations to the material.
Thermal stability and hydration behavior of ritonavir sulfate: A vibrational spectroscopic approach
Directory of Open Access Journals (Sweden)
Kaweri Gambhir
2015-12-01
Full Text Available Ritonavir sulfate is a protease inhibitor widely used in the treatment of acquired immunodeficiency syndrome. In order to elucidate the inherent stability and sensitivity characteristics of ritonavir sulfate, it was investigated under forced thermal and hydration stress conditions as recommended by the International Conference on Harmonization guidelines. In addition, competency of vibrational (infrared and Raman spectroscopy was assessed to identify structural changes of the drug symbolizing its stress degradation. High performance liquid chromatography was used as a confirmatory technique for both thermal and hydration stress study, while thermogravimetric analysis/differential thermal analysis and atomic force microscopy substantiated the implementation of vibrational spectroscopy in this framework. The results exhibited high thermal stability of the drug as significant variations were observed in the diffuse reflectance infrared Fourier transform spectra only after the drug exposure to thermal radiations at 100 °C. Hydration behavior of ritonavir sulfate was evaluated using Raman spectroscopy and the value of critical relative humidity was found to be >67%. An important aspect of this study was to utilize vibrational spectroscopic technique to address stability issues of pharmacological molecules, not only for their processing in pharmaceutical industry, but also for predicting their shelf lives and suitable storage conditions.
Spectroscopic Study and Astronomical Detection of Vibrationally Excited n-PROPYL Cyanide
Müller, Holger S. P.; Wehres, Nadine; Wilkins, Olivia H.; Lewen, Frank; Schlemmer, Stephan; Walters, Adam; Vicente, Rémi; Liu, Delong; Garrod, Robin T.; Belloche, Arnaud; Menten, Karl M.
2016-06-01
We have obtained ALMA data of Sagittarius (Sgr for short) B2(N) between 84.0 and 114.4 GHz in its Early Science Cycles 0 and 1. We have focused our analyses on the northern, secondary hot molecular core Sgr B2(N2) because of the smaller line widths. The survey led to the first detection of a branched alkyl compound, iso-propyl cyanide, i-C_3H_7CN, in space besides the ˜2.5 times more abundant straight chain isomer n-propyl cyanide, a molecule which we had detected in our IRAM 30 m survey. We suspected to be able to detect n-propyl cyanide in vibrationally excited states in our ALMA data. We have recorded laboratory rotational spectra of this molecule in three large frequency regions and identified several excited vibrational states. The analyses of these spectra have focused on the 36 to 70 GHz and 89 to 127 GHz regions and on the four lowest excited vibrational states of both the lower lying gauche- and the slightly higher lying anti-conformer for which rotational constants had been published. We will present results of our laboratory spectroscopic investigations and will report on the detection of these states toward Sgr B2(N2). A. Belloche et al., Science 345 (2014) 1584. A. Belloche et al., A&A 499 (2009) 215. E. Hirota, J. Chem. Phys. 37 (1962) 2918.
Emitted vibration measurement device and method
Gisler, G. L.
1986-10-01
This invention is directed to a method and apparatus for measuring emitted vibrational forces produced by a reaction wheel assembly due to imbalances, misalignment, bearing defects and the like. The apparatus includes a low mass carriage supported on a large mass base. The carriage is in the form of an octagonal frame having an opening which is adapted for receiving the reaction wheel assembly supported thereon by means of a mounting ring. The carriage is supported on the base by means of air bearings which support the carriage in a generally frictionless manner when supplied with compressed air from a source. A plurality of carriage brackets and a plurality of base blocks provided for physical coupling of the base and carriage. The sensing axes of the load cells are arranged generally parallel to the base and connected between the base and carriage such that all of the vibrational forces emitted by the reaction wheel assembly are effectively transmitted through the sensing axes of the load cells. In this manner, a highly reliable and accurate measurment of the vibrational forces of the reaction wheel assembly can be had. The output signals from the load cells are subjected to a dynamical analyzer which analyzes and identifies the rotor and spin bearing components which are causing the vibrational forces.
Multivariate analysis methods for spectroscopic blood analysis
Wood, Michael F. G.; Rohani, Arash; Ghazalah, Rashid; Vitkin, I. Alex; Pawluczyk, Romuald
2012-01-01
Blood tests are an essential tool in clinical medicine with the ability diagnosis or monitor various diseases and conditions; however, the complexities of these measurements currently restrict them to a laboratory setting. P&P Optica has developed and currently produces patented high performance spectrometers and is developing a spectrometer-based system for rapid reagent-free blood analysis. An important aspect of this analysis is the need to extract the analyte specific information from the measured signal such that the analyte concentrations can be determined. To this end, advanced chemometric methods are currently being investigated and have been tested using simulated spectra. A blood plasma model was used to generate Raman, near infrared, and optical rotatory dispersion spectra with glucose as the target analyte. The potential of combined chemometric techniques, where multiple spectroscopy modalities are used in a single regression model to improve the prediction ability was investigated using unfold partial least squares and multiblock partial least squares. Results show improvement in the predictions of glucose levels using the combined methods and demonstrate potential for multiblock chemometrics in spectroscopic blood analysis.
Bağcıoğlu, Murat; Zimmermann, Boris; Kohler, Achim
2015-01-01
Analysis of pollen grains reveals valuable information on biology, ecology, forensics, climate change, insect migration, food sources and aeroallergens. Vibrational (infrared and Raman) spectroscopies offer chemical characterization of pollen via identifiable spectral features without any sample pretreatment. We have compared the level of chemical information that can be obtained by different multiscale vibrational spectroscopic techniques. Pollen from 15 different species of Pinales (conifers) were measured by seven infrared and Raman methodologies. In order to obtain infrared spectra, both reflectance and transmission measurements were performed on ground and intact pollen grains (bulk measurements), in addition, infrared spectra were obtained by microspectroscopy of multigrain and single pollen grain measurements. For Raman microspectroscopy measurements, spectra were obtained from the same pollen grains by focusing two different substructures of pollen grain. The spectral data from the seven methodologies were integrated into one data model by the Consensus Principal Component Analysis, in order to obtain the relations between the molecular signatures traced by different techniques. The vibrational spectroscopy enabled biochemical characterization of pollen and detection of phylogenetic variation. The spectral differences were clearly connected to specific chemical constituents, such as lipids, carbohydrates, carotenoids and sporopollenins. The extensive differences between pollen of Cedrus and the rest of Pinaceae family were unambiguously connected with molecular composition of sporopollenins in pollen grain wall, while pollen of Picea has apparently higher concentration of carotenoids than the rest of the family. It is shown that vibrational methodologies have great potential for systematic collection of data on ecosystems and that the obtained phylogenetic variation can be well explained by the biochemical composition of pollen. Out of the seven tested
Vanasundari, K.; Balachandran, V.; Kavimani, M.; Narayana, B.
2017-11-01
The experimental FT-IR and FT-Raman spectra of 4 - [(3, 4 -dichlorophenyl) amino] 2 - methylidene 4 - oxo butanoic acid (DMOA) has been recorded. Quantum chemical calculations of geometry and vibrational wavenumbers of the title compound are carried out theoretically and were compared with the experimental results. NBO analysis, HOMO-LUMO, hardness, softness, first hyperpolarizability and molecular electrostatic potential results are also reported. The negative regions of the MEP are related to electrophilic reactivity and the positive regions to nucleophilic reactivity, as shown in the MEP plot and the title compound has several possible sites. Natural bonding orbital (NBO) assessment was completed with a reason to clarify charge transfer, inter hybridization and delocalization of electron density within the molecule. A computation of the first hyperpolarizability of the compound indicates that this class of substituted butanoic acid may be a good candidate as an NLO material. The study is extended to calculate the binding energy of the title compound with suitable protein by Autodock software. The RDG scatter graphs and the RDG gradient isosurface further illustrate that the interactions between DMOA belong to the van der Waals interactions.
Analysis of Vibration Diagnostics Methods for Induction Motors
Directory of Open Access Journals (Sweden)
A. P. Kalinov
2012-01-01
Full Text Available The paper presents an analysis of existing vibration diagnostics methods. In order to evaluate an efficiency of method application the following criteria have been proposed: volume of input data required for establishing diagnosis, data content, software and hardware level, execution time for vibration diagnostics. According to the mentioned criteria a classification of vibration diagnostics methods for determination of their advantages and disadvantages, search for their development and improvement has been presented in paper. The paper contains a comparative estimation of methods in accordance with the proposed criteria. According to this estimation the most efficient methods are a spectral analysis and spectral analysis of the vibration signal envelope.
Methods of performing downhole operations using orbital vibrator energy sources
Cole, Jack H.; Weinberg, David M.; Wilson, Dennis R.
2004-02-17
Methods of performing down hole operations in a wellbore. A vibrational source is positioned within a tubular member such that an annulus is formed between the vibrational source and an interior surface of the tubular member. A fluid medium, such as high bulk modulus drilling mud, is disposed within the annulus. The vibrational source forms a fluid coupling with the tubular member through the fluid medium to transfer vibrational energy to the tubular member. The vibrational energy may be used, for example, to free a stuck tubular, consolidate a cement slurry and/or detect voids within a cement slurry prior to the curing thereof.
Palmer, Sara J; Frost, Ray L
2009-07-01
The seawater neutralization process is currently used in the alumina industry to reduce the pH and dissolved metal concentrations in bauxite refinery residues through the precipitation of Mg, Al, and Ca hydroxide and carbonate minerals. This neutralization method is very similar to the co-precipitation method used to synthesize hydrotalcite (Mg6Al2(OH)16CO3.4H2O). This study looks at the effect of temperature on the type of precipitates that form from the seawater neutralization process of Bayer liquor. The Bayer precipitates have been characterized by a variety of techniques, including X-ray diffraction (XRD), Raman spectroscopy, and infrared spectroscopy. The mineralogical composition of Bayer precipitates largely includes hydrotalcite, hydromagnesite, and calcium carbonate species. Analysis with XRD determined that Bayer hydrotalcites that are synthesized at 55 degrees C have a larger interlayer distance, indicating that more anions are removed from Bayer liquor. Vibrational spectroscopic techniques have identified an increase in hydrogen bond strength for precipitates formed at 55 degrees C, suggesting the formation of a more stable Bayer hydrotalcite. Raman spectroscopy identified the intercalation of sulfate and carbonate anions into Bayer hydrotalcites using these synthesis conditions.
Development and validation of a spectroscopic method for the ...
African Journals Online (AJOL)
Purpose: To develop a new analytical method for the quantitative analysis of miconazole nitrate (MCN) and hydrocortisone (HCA) in pharmaceutical creams. Methods: The study was accomplished in three steps. In the first stage, a spectroscopic method was developed for the simultaneous analysis of miconazole (MCN) ...
Vibration-rotation spectroscopic database on acetylene, X ˜ 1 Σg + (12C2H2)
Amyay, B.; Fayt, A.; Herman, M.; Vander Auwera, J.
2016-06-01
A complete set of calculated vibration-rotation energies of 12C2H2 ( X ˜ 1 Σg + ) is provided for all vibrational states up to 13 000 cm-1 and some at higher energies, with rotational (J) and vibrational angular momentum (l) quantum numbers such that 0 ≤ J ≤ 100 and 0 ≤ |l| ≤ 20, respectively. The calculation is performed using a global effective Hamiltonian and related spectroscopic constants from the literature [B. Amyay et al., J. Mol. Spectrosc. 267, 80 (2011)], based on the polyad model. The numerical values of all related polyad matrix elements are also provided. The model and equations for the Hamiltonian matrix elements are gathered. The experimental acetylene database used for determining the parameters is listed.
THz-SAR Vibrating Target Imaging via the Bayesian Method
Directory of Open Access Journals (Sweden)
Bin Deng
2017-01-01
Full Text Available Target vibration bears important information for target recognition, and terahertz, due to significant micro-Doppler effects, has strong advantages for remotely sensing vibrations. In this paper, the imaging characteristics of vibrating targets with THz-SAR are at first analyzed. An improved algorithm based on an excellent Bayesian approach, that is, the expansion-compression variance-component (ExCoV method, has been proposed for reconstructing scattering coefficients of vibrating targets, which provides more robust and efficient initialization and overcomes the deficiencies of sidelobes as well as artifacts arising from the traditional correlation method. A real vibration measurement experiment of idle cars was performed to validate the range model. Simulated SAR data of vibrating targets and a tank model in a real background in 220 GHz show good performance at low SNR. Rapidly evolving high-power terahertz devices will offer viable THz-SAR application at a distance of several kilometers.
Energy Technology Data Exchange (ETDEWEB)
Inostroza, Natalia; Fortenberry, Ryan C.; Lee, Timothy J. [NASA Ames Research Center, Moffett Field, CA 94035-1000 (United States); Huang, Xinchuan, E-mail: Timothy.J.Lee@nasa.gov [SETI Institute, 189 Bernardo Avenue, Suite 100, Mountain View, CA 94043 (United States)
2013-12-01
Through established, highly accurate ab initio quartic force fields, a complete set of fundamental vibrational frequencies, rotational constants, and rovibrational coupling and centrifugal distortion constants have been determined for both the cyclic 1 {sup 1} A' and bent 2 {sup 1} A' DCCN, H{sup 13}CCN, HC{sup 13}CN, and HCC{sup 15}N isotopologues of HCCN. Spectroscopic constants are computed for all isotopologues using second-order vibrational perturbation theory (VPT2), and the fundamental vibrational frequencies are computed with VPT2 and vibrational configuration interaction (VCI) theory. Agreement between VPT2 and VCI results is quite good, with the fundamental vibrational frequencies of the bent isomer isotopologues in accord to within a 0.1-3.2 cm{sup –1} range. Similar accuracies are present for the cyclic isomer isotopologues. The data generated here serve as a reference for astronomical observations of these closed-shell, highly dipolar molecules using new, high-resolution telescopes and as reference for laboratory studies where isotopic labeling may lead to elucidation of the formation mechanism for the known interstellar molecule: X {sup 3} A' HCCN.
Asath, R. Mohamed; Premkumar, S.; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin
2016-05-01
The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase and liquid phase (ethanol) and the л to л* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.
Vibrational spectroscopic, molecular docking and quantum chemical studies on 6-aminonicotinamide
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.
Energy Technology Data Exchange (ETDEWEB)
Asath, R. Mohamed; Premkumar, S.; Mathavan, T.; Benial, A. Milton Franklin, E-mail: miltonfranklin@yahoo.com [Department of Physics, N.M.S.S.V.N College, Madurai-625019, Tamilnadu (India); Rekha, T. N. [PG & Research Department of Physics, Lady Doak College, Madurai 625002, Tamilnadu (India); Jawahar, A. [Department of Chemistry, N.M.S.S.V.N College, Madurai-625019, Tamilnadu (India)
2016-05-23
The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase and liquid phase (ethanol) and the π to π* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.
Alternative methods for computing sound radiation from vibrating surfaces
Bernhard, R. J.; Gardner, B. K.; Smith, D. C.
1987-01-01
The merits of various numerical and experimental methods for computing sound fields radiated from vibrating structures are examined. The finite difference method, the finite element method, direct boundary element method, indirect boundary element near-field acoustic holography, two-microphone methods, and spatial transformation of sound fields are considered. The proper utilization of the methods is discussed.
Proposed method of reducing ground vibration from delay blasting
Energy Technology Data Exchange (ETDEWEB)
Coursen, D.L. [Dynatec Explosives Consultants, Inc., Espanola, NM (United States)
1995-12-31
In the proposed method, the charges are elongated and arranged in one or more arrays. The orientation of each charge in an array, its velocity of propagation of explosion, and the velocity of propagation of vibration in the formation are such that, at an outlying location where vibration is to be reduced, the onset of vibration from the explosion of the first negligibly small increment of each charge arrives a finite time before that from the explosion of the last negligibly small increment of that charge. The charges of each array are fired in accurately-timed sequence, with the times between initiations chosen so that, at the outlying location, the onset of vibration from the explosion of the last small increment of each charge, except the last charge, arrives a negligibly small increment of time before the onset of vibration from the explosion of the first negligibly small increment of the succeeding charge. With such timing, vibration may be reduced at the widest range of locations by tilting the boreholes so that the terminal end of each charge is directly above or below the terminal end of the succeeding charge. With the proposed method, vibration can be expected to decrease with increasing charge length, decreasing velocity of propagation of explosion, increasing number of charges per array, decreasing reverberation time, increasing precision of initiation timing, and increasing homogeneity of the rock. Computer modeling of the resulting vibration from single arrays having a total duration of explosion longer than the reverberation time shows a starting transient and an ending transient with little or no vibration between them. For patterns containing more than one array, the modeling indicates that the recommended timing between arrays can largely eliminate the vibration from the starting and ending transients as well when they are dominated by a single frequency.
Plant roots and spectroscopic methods - analyzing species, biomass and vitality.
Rewald, Boris; Meinen, Catharina
2013-01-01
In order to understand plant functioning, plant community composition, and terrestrial biogeochemistry, it is decisive to study standing root biomass, (fine) root dynamics, and interactions belowground. While most plant taxa can be identified by visual criteria aboveground, roots show less distinctive features. Furthermore, root systems of neighboring plants are rarely spatially segregated; thus, most soil horizons and samples hold roots of more than one species necessitating root sorting according to taxa. In the last decades, various approaches, ranging from anatomical and morphological analyses to differences in chemical composition and DNA sequencing were applied to discern species' identity and biomass belowground. Among those methods, a variety of spectroscopic methods was used to detect differences in the chemical composition of roots. In this review, spectroscopic methods used to study root systems of herbaceous and woody species in excised samples or in situ will be discussed. In detail, techniques will be reviewed according to their usability to discern root taxa, to determine root vitality, and to quantify root biomass non-destructively or in soil cores holding mixtures of plant roots. In addition, spectroscopic methods which may be able to play an increasing role in future studies on root biomass and related traits are highlighted.
A vibration correction method for free-fall absolute gravimeters
Qian, J.; Wang, G.; Wu, K.; Wang, L. J.
2018-02-01
An accurate determination of gravitational acceleration, usually approximated as 9.8 m s‑2, has been playing an important role in the areas of metrology, geophysics, and geodetics. Absolute gravimetry has been experiencing rapid developments in recent years. Most absolute gravimeters today employ a free-fall method to measure gravitational acceleration. Noise from ground vibration has become one of the most serious factors limiting measurement precision. Compared to vibration isolators, the vibration correction method is a simple and feasible way to reduce the influence of ground vibrations. A modified vibration correction method is proposed and demonstrated. A two-dimensional golden section search algorithm is used to search for the best parameters of the hypothetical transfer function. Experiments using a T-1 absolute gravimeter are performed. It is verified that for an identical group of drop data, the modified method proposed in this paper can achieve better correction effects with much less computation than previous methods. Compared to vibration isolators, the correction method applies to more hostile environments and even dynamic platforms, and is expected to be used in a wider range of applications.
Faizan, Mohd; Alam, Mohammad Jane; Ahmad, Shabbir
2017-11-01
In the present investigation, spectroscopic techniques (FTIR, FT-Raman and UV-Vis) and quantum chemical calculations are employed for exploring vibrational and electronic spectra of sulindac compound. The calculations are performed on most stable conformer of the sulindac molecule using density functional theory (DFT). Anharmonic corrections are made to frequencies using vibrational second-order perturbation theory (VPT2). The effect of intermolecular interactions on the vibrational dynamics has been analyzed using dimeric structure of sulindac molecule. Hirshfeld surface analysis and 2D fingerprint plots are utilized to investigate the nature of interaction present in the crystal system. To account for electronic spectra in different solvents, an integral equation formalism of polarizable continuum model (IEFPCM) at TD-DFT/B3LYP/6-31G(d,p) level of theory has been employed. An excellent agreement between the theoretical and experimental data over the entire spectral region is observed. In addition, natural bond orbital (NBO) analysis, frontier molecular orbitals, nonlinear optical properties (NLO) and molecular electrostatic potential (MEP) analysis are also reported.
Methods of Identification of Nonlinear Mechanical Vibrating Systems
Plakhtienko, N. P.
2000-12-01
Methods for determination of the dynamic characteristics and parameters of mechanical vibrating systems by processing experimental data on controlled vibrations are presented. These methods are intended for construction of mathematical models of objects to be identified and classed as parametric and nonparametric methods. The quadrature formulas of the nonparametric-identification method are derived by inverting the integral parameters of approximate analytical solutions of nonlinear differential equations. The parametric-identification method involves setting up and solving systems of linear algebraic equations in the sought-for inertia, stiffness, and dissipation parameters by integrating experimental processes using special weighting functions. Depending on the type of the nonlinearity of the vibrating system and the method of representing experimental processes, the weighting functions can be oriented toward displacement, velocity, or acceleration gauges. The results of studies made mainly at the Institute of Mechanics of the National Academy of Sciences of Ukraine are presented
Fedorov, Dmitry A; Barnes, Dustin K; Varganov, Sergey A
2017-09-28
We investigate the lifetimes of vibrational states of diatomic alkali-alkaline-earth cations to determine their suitability for ultracold experiments where long decoherence time and controllability by an external electric field are desirable. The potential energy and permanent dipole moment curves for the ground electronic states of LiBe + , LiMg + , NaBe + , and NaMg + are obtained using the coupled cluster with singles doubles and triples and multireference configuration interaction methods in combination with large all-electron cc-pCVQZ and aug-cc-pCV5Z basis sets. The energies and wave functions of all vibrational states are obtained by solving the Schrödinger equation for nuclei with the B-spline basis set method. To predict the lifetimes of vibrational states, the transition dipole moments, as well as the Einstein coefficients describing spontaneous emission, and the stimulated absorption and emission induced by black body radiation are calculated. Surprisingly, in all studied ions, the lifetimes of the highest excited vibrational states are similar to the lifetimes of the ground vibrational states indicating that highly vibrationally excited ions could be useful for the ultracold experiments requiring long decoherence time.
Fedorov, Dmitry A.; Barnes, Dustin K.; Varganov, Sergey A.
2017-09-01
We investigate the lifetimes of vibrational states of diatomic alkali-alkaline-earth cations to determine their suitability for ultracold experiments where long decoherence time and controllability by an external electric field are desirable. The potential energy and permanent dipole moment curves for the ground electronic states of LiBe+, LiMg+, NaBe+, and NaMg+ are obtained using the coupled cluster with singles doubles and triples and multireference configuration interaction methods in combination with large all-electron cc-pCVQZ and aug-cc-pCV5Z basis sets. The energies and wave functions of all vibrational states are obtained by solving the Schrödinger equation for nuclei with the B-spline basis set method. To predict the lifetimes of vibrational states, the transition dipole moments, as well as the Einstein coefficients describing spontaneous emission, and the stimulated absorption and emission induced by black body radiation are calculated. Surprisingly, in all studied ions, the lifetimes of the highest excited vibrational states are similar to the lifetimes of the ground vibrational states indicating that highly vibrationally excited ions could be useful for the ultracold experiments requiring long decoherence time.
Reducing vibration transfer from power plants by active methods
Kiryukhin, A. V.; Milman, O. O.; Ptakhin, A. V.
2017-12-01
The possibility of applying the methods of active damping of vibration and pressure pulsations for reducing their transfer from power plants into the environment, the seating, and the industrial premises are considered. The results of experimental works implemented by the authors on the active broadband damping of vibration and dynamic forces after shock-absorption up to 15 dB in the frequency band up to 150 Hz, of water pressure pulsations in the pipeline up to 20 dB in the frequency band up to 600 Hz, and of spatial low-frequency air noise indoors of a diesel generator at discrete frequency up to 20 dB are presented. It is shown that a reduction of vibration transfer through a vibration-isolating junction (expansion joints) of pipelines with liquid is the most complicated and has hardly been developed so far. This problem is essential for vibration isolation of power equipment from the seating and the environment through pipelines with water and steam in the power and transport engineering, shipbuilding, and in oil and gas pipelines in pumping stations. For improving efficiency, reducing the energy consumption, and decreasing the overall dimensions of equipment, it is advisable to combine the work of an active system with passive damping means, the use of which is not always sufficient. The executive component of the systems of active damping should be placed behind the vibration isolators (expansion joints). It is shown that the existence of working medium and connection of vibration with pressure pulsations in existing designs of pipeline expansion joints lead to growth of vibration stiffness of the expansion joint with the environment by two and more orders as compared with the static stiffness and makes difficulties for using the active methods. For active damping of vibration transfer through expansion joints of pipelines with a liquid, it is necessary to develop expansion joint structures with minimal connection of vibrations and pulsations and minimal
Vehicle Vibration Analysis in Changeable Speeds Solved by Pseudoexcitation Method
Directory of Open Access Journals (Sweden)
Li-Xin Guo
2010-01-01
Full Text Available The vehicle driving comfort has become one of the important factors of vehicle quality and receives increasing attention. In this paper, the mechanical and mathematical models of the half-car, five degrees of freedom (DOF of a vehicle were established, as well as the pseudoexcitation model of road conditions for the front wheel and the rear wheel. By the pseudoexcitation method, the equations of transient response and power spectrum density were established. After numerical simulation to vehicle vibration response of changeable driving, the results show that the pseudoexcitation method is more convenient than the traditional method and effectively solves the smoothness computation problems of vehicles while the pseudoexcitation method is used to analyze vehicle vibration under nonstationary random vibration environments.
Energy Technology Data Exchange (ETDEWEB)
Ali, Hassan Refat H. [Chemical and Forensic Sciences/University Analytical Centre, School of Life Sciences, University of Bradford, Richmond Road, Bradford BD7 1DP (United Kingdom); Edwards, Howell G.M. [Chemical and Forensic Sciences/University Analytical Centre, School of Life Sciences, University of Bradford, Richmond Road, Bradford BD7 1DP (United Kingdom)], E-mail: H.G.M.Edwards@bradford.ac.uk; Hargreaves, Michael D.; Munshi, Tasnim; Scowen, Ian J.; Telford, Richard J. [Chemical and Forensic Sciences/University Analytical Centre, School of Life Sciences, University of Bradford, Richmond Road, Bradford BD7 1DP (United Kingdom)
2008-07-14
Knowledge and control of the polymorphic phases of chemical compounds are important aspects of drug development in the pharmaceutical industry. Salmeterol xinafoate, a long acting {beta}-adrenergic receptor agonist, exists in two polymorphic Forms, I and II. Raman and near infrared spectra were obtained of these polymorphs at selected wavelengths in the range of 488-1064 nm; significant differences in the Raman and near-infrared spectra were apparent and key spectral marker bands have been identified for the vibrational spectroscopic characterisation of the individual polymorphs which were also characterised with X ray diffractometry. The solid-state transition of salmeterol xinafoate polymorphs was studied using simultaneous in situ portable Raman spectroscopy and differential scanning calorimetry isothermally between transitions. This method assisted in the unambiguous characterisation of the two polymorphic forms by providing a simultaneous probe of both the thermal and vibrational data. The study demonstrates the value of a rapid in situ analysis of a drug polymorph which can be of potential value for at-line in-process control.
Energy Technology Data Exchange (ETDEWEB)
Chakraborty, Saumen; Reed, Julian; Sage, Timothy; Branagan, Nicole C.; Petrik, Igor D.; Miner, Kyle D.; Hu, Michael Y.; Zhao, Jiyong; Alp, E. Ercan; Lu, Yi
2015-10-05
This Forum Article focuses on recent advances in structural and spectroscopic studies of biosynthetic models of nitric oxide reductases (NORs). NORs are complex metalloenzymes found in the denitrification pathway of Earth's nitrogen cycle where they catalyze the proton-dependent twoelectron reduction of nitric oxide (NO) to nitrous oxide (N_{2}O). While much progress has been made in biochemical and biophysical studies of native NORs and their variants, a. clear mechanistic understanding of this important metalloenzyme related to its function is still elusive. We report herein UV vis and nuclear resonance vibrational spectroscopy (NRVS) studies of mononitrosylated intermediates of the NOR reaction of a biosynthetic model. The ability to selectively substitute metals at either heme or nonheme metal sites allows the introduction of independent ^{57}Fe probe atoms at either site, as well as allowing the preparation of analogues of stable reaction intermediates by replacing either metal with a redox inactive metal. Together with previous structural and spectroscopic results, we summarize insights gained from studying these biosynthetic models toward understanding structural features responsible for the NOR activity and its mechanism. As a result, the outlook on NOR modeling is also discussed, with an emphasis on the design of models capable of catalytic turnovers designed based on close mimics of the secondary coordination sphere of native NORs.
Vibration analysis of structural elements using differential quadrature method
Directory of Open Access Journals (Sweden)
Mohamed Nassar
2013-01-01
Full Text Available The method of differential quadrature is employed to analyze the free vibration of a cracked cantilever beam resting on elastic foundation. The beam is made of a functionally graded material and rests on a Winkler–Pasternak foundation. The crack action is simulated by a line spring model. Also, the differential quadrature method with a geometric mapping are applied to study the free vibration of irregular plates. The obtained results agreed with the previous studies in the literature. Further, a parametric study is introduced to investigate the effects of geometric and elastic characteristics of the problem on the natural frequencies.
Directory of Open Access Journals (Sweden)
Ambrish Kumar Srivastava
2016-12-01
Full Text Available The present study deals with a non-native amino acid, cis-4-hydroxy-d-proline (CHDP using density functional theory at B3LYP/6-31+G(d,p level. The potential energy surface scan reveals the global minimum structure of CHDP along with two potential conformers. Highest occupied molecular orbital, lowest unoccupied molecular orbital, and molecular electrostatic potential surfaces are used to explain the chemical reactivity of title molecule. The atomic charge analysis has been carried out using Mulliken and natural population schemes. The equilibrium geometry of CHDP dimer has been obtained and inter-molecular interactions are explored using QTAIM and Natural bonding orbital analyses. Vibrational spectroscopic analysis has been performed on CHDP monomer and dimer at the same level of theory. Assignments to all vibrational modes up to 400 cm−1 have been offered along with their potential energy distribution to the maximum possible accuracy. The calculated frequencies are scaled by an equation, rather than by a constant factor and then compared with experimental FT-IR frequencies obtained by KBr disc and Nujol mull techniques. A number of electronic and thermodynamic parameters have also been evaluated for CHDP monomer and dimer.
Tassaing, T; Garrain, P A; Bégué, D; Baraille, I
2010-07-21
The present study is aimed at a detailed analysis of supercritical water structure based on the combination of experimental vibrational spectra as well as molecular modeling calculations of isolated water clusters. We propose an equilibrium cluster composition model where supercritical water is considered as an ideal mixture of small water clusters (n=1-3) at the chemical equilibrium and the vibrational spectra are expected to result from the superposition of the spectra of the individual clusters, Thus, it was possible to extract from the decomposition of the midinfrared spectra the evolution of the partition of clusters in supercritical water as a function of density. The cluster composition predicted by this model was found to be quantitatively consistent with the near infrared and Raman spectra of supercritical water analyzed using the same procedure. We emphasize that such methodology could be applied to determine the portion of cluster in water in a wider thermodynamic range as well as in more complex aqueous supercritical solutions.
Numerical analysis using state space method for vibration control of ...
African Journals Online (AJOL)
ATHARVA
Numerical analysis using state space method for vibration control of car seat by employing passive and semi active dampers. Udit S. Kotagi1, G.U. Raju1, V.B. Patil2, Krishnaraja G. Kodancha1*. 1Department of Mechanical Engineering, B.V. Bhoomaraddi College of Engineering & Technology, Hubli, Karnataka, INDIA.
A Comparison of PSD Enveloping Methods for Nonstationary Vibration
Irvine, Tom
2015-01-01
There is a need to derive a power spectral density (PSD) envelope for nonstationary acceleration time histories, including launch vehicle data, so that components can be designed and tested accordingly. This paper presents the results of the three methods for an actual flight accelerometer record. Guidelines are given for the application of each method to nonstationary data. The method can be extended to other scenarios, including transportation vibration.
Vibrational spectroscopic study of nickel(II) hypophosphite, Ni(H 2PO 2) 2
Bickley, R. I.; Edwards, H. G. M.; Gustar, R. E.; Tait, J. K. F.
1992-10-01
The vibrational spectrum of nickel(II) hypophosphite is reported for the first time. A comparison between the solid-state Raman spectrum and that of a 0.6 M aqueous solution of nickel(II) hypophosphite with sodium hypophosphite indicates the presence of a bidentate monohypophosphito complex, Ni(H 2PO 2) +, and hypophosphite ions H 2PO -2 in the solid state, with dissociation into hexa-aquo nickel(II) ions and hypophosphite ions in aqueous solution. This is compared with the behaviour of nickel(II) carboxylates in the solid state and in aqueous solution.
Vibrational spectroscopic studies and molecular docking of 10,10-Dimethylanthrone
Sheena Mary, Y.; Yamuna, T. S.; Yohannan Panicker, C.; Yathirajan, H. S.; Siddegowda, M. S.; Al-Saadi, Abdulaziz A.; Van Alsenoy, Christian; War, Javeed Ahmad
2015-01-01
FT-IR and FT-Raman spectra of 10,10-Dimethylanthrone were recorded and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign vibrational bands obtained experimentally. In its most stable form, the title compound maintains C2v symmetry as determined by XRD results, where both methyl groups are staggered with respect to the corresponding C23sbnd C24 and C23sbnd C28 bonds. The geometrical parameters (B3LYP/6-311++G(d,p)(5D,7F)) of the title compound are in agreement with the XRD results. The calculated HOMO and LUMO energies allow the calculations of atomic and molecular properties and they also showed that charge transfer occurs in the molecule. A detailed molecular picture of the title compound and its interactions were obtained from NBO analysis. As seen from the MEP map, negative potential regions are localized over the carbonyl group and are possible sites for electrophilic attack. The title compound, 10,10-Dimethylanthrone forms a stable complex with human topoisomerase-II as is evident from the ligand-receptor interactions and show appreciable antineoplastic activity.
Vibrational spectroscopic analysis of aluminum phthalocyanine chloride. experimental and DFT study
Energy Technology Data Exchange (ETDEWEB)
Soliman, I.M., E-mail: solidhima@gmail.com [Physics Department, Faculty of Science, Ain Shams University, Abbasia, Cairo (Egypt); El-Nahass, M.M. [Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo (Egypt); Eid, Kh.M. [Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo (Egypt); Physics department, Bukairiayh for Sciences & Arts, Quassim University, Quassim (Saudi Arabia); Ammar, H.Y. [Physics Department, Faculty of Arts and science, Najran University, Najran (Saudi Arabia)
2016-06-15
In this work, we report a combined experimental and theoretical study of aluminum phthalocyanine chloride (AlPcCl). The FT-IR and Raman spectra of AlPcCl were recorded and analyzed. The density functional theory (DFT) computations have been performed at B3LYP/6-31g and B3LYP/6-311g to derive equilibrium geometry, vibrational wavenumbers, intensity and NLO properties. All the observed vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our DFT calculations as a primary source of attribution and also by comparison with the previous results for similar compounds. The natural bond orbital (NBO) calculations were performed to study the atomic charge distribution of the investigated compound. The calculated results showed that dipole moment of the investigated compound was 4.68 Debye and HOMO-LUMO energy gap was 2.14 eV. The lowering of frontier orbital gap appears to be the cause of its enhanced charge transfer interaction.
Vibrational and impedance spectroscopic study on PVP-NH{sub 4}SCN based polymer electrolytes
Energy Technology Data Exchange (ETDEWEB)
Ramya, C.S. [Solid State and Radiation Physics Laboratory, Department of Physics, Bharathiar University, Coimbatore-641 046 (India); Selvasekarapandian, S. [Solid State and Radiation Physics Laboratory, Department of Physics, Bharathiar University, Coimbatore-641 046 (India)]. E-mail: sekarapandian@yahoo.com; Savitha, T. [Solid State and Radiation Physics Laboratory, Department of Physics, Bharathiar University, Coimbatore-641 046 (India); Hirankumar, G. [Solid State and Radiation Physics Laboratory, Department of Physics, Bharathiar University, Coimbatore-641 046 (India); Angelo, P.C. [Department of Metallurgical Engineering, P.S.G. College of Technology, Coimbatore-641 004 (India)
2007-04-30
Polymer electrolytes based on poly (N-vinyl pyrrolidone) (PVP) and ammonium thiocyanate (NH{sub 4}SCN) prepared by solution cast technique have been studied using X-ray diffraction (XRD), Raman and impedance spectroscopic techniques. The XRD and Raman spectra for the electrolytes indicate that the amorphous nature of PVP increases with the increase of the concentration of ammonium thiocyanate. The spectral changes in the Raman bands of the C=O and the C{identical_to}N stretching indicate the interaction between the salt and the polymer. The conductivity analysis shows that the 20 mol% ammonium thiocyanate doped polymer electrolyte exhibits high ionic conductivity and it has been found to be 1.7x10{sup -4} S cm{sup -1}, at room temperature. The ionic coordination in the polymeric electrolytes, as determined by Raman spectroscopy, has been discussed in relation to the conductance behavior.
Vibrational and impedance spectroscopic study on PVP-NH 4SCN based polymer electrolytes
Ramya, C. S.; Selvasekarapandian, S.; Savitha, T.; Hirankumar, G.; Angelo, P. C.
2007-04-01
Polymer electrolytes based on poly ( N-vinyl pyrrolidone) (PVP) and ammonium thiocyanate (NH 4SCN) prepared by solution cast technique have been studied using X-ray diffraction (XRD), Raman and impedance spectroscopic techniques. The XRD and Raman spectra for the electrolytes indicate that the amorphous nature of PVP increases with the increase of the concentration of ammonium thiocyanate. The spectral changes in the Raman bands of the C dbnd O and the C tbnd N stretching indicate the interaction between the salt and the polymer. The conductivity analysis shows that the 20 mol% ammonium thiocyanate doped polymer electrolyte exhibits high ionic conductivity and it has been found to be 1.7×10 -4 S cm -1, at room temperature. The ionic coordination in the polymeric electrolytes, as determined by Raman spectroscopy, has been discussed in relation to the conductance behavior.
Abbas, Ashgar; Gökce, Halil; Bahçeli, Semiha
2016-01-05
In this study, the 4-hexyloxy-3-methoxybenzaldehyde compound as one of the derivatives of vanillin which is a well known flavoring agent, C14H20O3, has been investigated by experimentally and extensively utilizing density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. In this context, the optimized geometry, vibrational frequencies, (1)H and (13)C NMR chemical shifts, UV-vis. (in gas phase and in methanol solvent) spectra, HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic parameters and atomic charges of 4-hexyloxy-3-methoxybenzaldehyde have been calculated. In addition, theoretically predicted IR, Raman and UV-vis. (in gas phase and in methanol solvent) spectra of the mentioned molecule have been constructed. The results calculated were compared with the experimental data. Copyright © 2015 Elsevier B.V. All rights reserved.
Vibrational spectroscopic studies and computational study of ethyl methyl ketone thiosemicarbazone
Anoop, M. R.; Binil, P. S.; Suma, S.; Sudarsanakumar, M. R.; Y, Sheena Mary.; Varghese, Hema Tresa; Panicker, C. Yohannan
2010-04-01
FT-IR and FT-Raman spectra of ethyl methyl ketone thiosemicarbazone were recorded and analyzed. The crystal structure is also described. The vibrational wavenumbers were computed using HF/6-31G(d) and B3LYP/6-31G(d) basis sets and are assigned with the aid of MOLEKEL program. The first hyperpolarizability, infrared intensities and Raman activities are also reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive molecule for future applications in non-linear optics. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated values. The red shift of the NH stretching wavenumber in the infrared spectrum compared to the computed wavenumber indicates the weakening of the N-H bond resulting in proton transfer to the neighbouring sulfur atom.
Muhamadali, Howbeer; Subaihi, Abdu; Mohammadtaheri, Mahsa; Xu, Yun; Ellis, David I; Ramanathan, Rajesh; Bansal, Vipul; Goodacre, Royston
2016-08-15
most suitable for the analysis of mixed cultures in future studies. Furthermore, our results suggest that while each of these spectroscopic approaches may favour different organisms (sample types), when combined, they would provide complementary and more in-depth knowledge (structural and/or metabolic state) of biological systems. To the best of our knowledge, this is the first time that such a comparative and combined spectroscopic study (using FT-IR, Raman and SERS) has been carried out on microbial samples.
O'Leary, T J; Ross, P D; Lieber, M R; Levin, I W
1986-04-01
Cyclosporine A (CSA)-dipalmitoylphosphatidylcholine (DPPC) interactions were investigated using scanning calorimetry, infrared spectroscopy, and Raman spectroscopy. CSA reduced both the temperature and the maximum heat capacity of the lipid bilayer gel-to-liquid crystalline phase transition; the relationship between the shift in transition temperature and CSA concentration indicates that the peptide does not partition ideally between DPPC gel and liquid crystalline phases. This nonideality can be accounted for by excluded volume interactions between peptide molecules. CSA exhibited a similar but much more pronounced effect on the pretransition; at concentrations of 1 mol % CSA the amplitude of the pretransition was less than 20% of its value in the pure lipid. Raman spectroscopy confirmed that the effects of CSA on the phase transitions are not accompanied by major structural alterations in either the lipid headgroup or acyl chain regions at temperatures away from the phase changes. Both infrared and Raman spectroscopic results demonstrated that CSA in the lipid bilayer exists largely in a beta-turn conformation, as expected from single crystal x-ray data; the lipid phase transition does not induce structural alterations in CSA. Although the polypeptide significantly affects DPPC model membrane bilayers, CSA neither inhibited hypotonic hemolysis nor caused erythrocyte hemolysis, in contrast to many chemical agents that are believed to act through membrane-mediated pathways. Thus, agents, such as CSA, that perturb phospholipid phase transitions do not necessarily cause functional changes in cell membranes.
Free vibration analysis of dragonfly wings using finite element method
M Darvizeh; A Darvizeh; H Rajabi; A Rezaei
2016-01-01
In the present work, investigations on the microstructure and mechanicalproperties of the dragonfly wing are carried out and numerical modelingbased on Finite Element Method (FEM) is developed to predict Flightcharacteristics of dragonfly wings. Vibrational behavior of wings typestructures is immensely important in analysis, design and manufacturing ofsimilar engineering structures. For this purpose natural frequencies andmode shapes are calculated. In addition, the kind of deformation in eac...
A data driven control method for structure vibration suppression
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.
Vibration Based Methods For Damage Detection In Structures
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Manoach E.
2016-01-01
Full Text Available Vibration based damage detection methods are among the most popular and promising approaches for health monitoring of structures. In this work a critical review of different methods for damage detection methods of structures is presented. The theoretical bases of the most popular methods based on the changes in the modal properties of the structures are deduced. The review includes the modal displacements, the mode shape slopes, the modal curvatures and the strain energy methods. The efficiency of all these methods is compared by using a finite element analysis of intact and damaged beams. The methods are tested experimentally by using a scanning laser vibrometer to measure the modal properties of specially prepared composite beams with defects. All this methods are compared with the damage detection method based on the analysis of the Poincaré maps of the motion of the structures. Conclusions concerning the advantages and the applicability of the considered methods are deduced.
Miladi, L.; Oueslati, A.; Guidara, K.
2017-11-01
The potassium orthophosphate KMgPO4 with a β-tridymite structure was synthesized via solid-state reaction. X-ray diffraction study confirms the formation of a single phase material which crystallizes at room temperature in monoclinic system. This compound has been investigated by vibrational spectroscopy in the temperature range573-723 K. Thermal analysis shows that this composition undergoes two phase transitions at T1=633Kand T2=693 K.The evolution of Raman line ν and half -width Δν versus temperature introduces huge changes which are associated with the phase transitions originating from the reorientation of the PO4 tetrahedron. Besides, an analysis of the dielectric constants ε‧ and ε″versus temperature at several frequencies shows a distribution of relaxation times. This relaxation is probably due to the change in dynamical state of the K+ cation. The ac conductivity behavior can be understood in terms of the motions of K+ cations along the tunnels which are formed by six-membered rings of MgO4 and PO4 tetrahedron linked by common vertices. The activation energies values obtained from the thermal evolution of the conductivity are: Ea1=0.52 eV (T693 K).
Free vibration analysis of dragonfly wings using finite element method
Directory of Open Access Journals (Sweden)
M Darvizeh
2016-04-01
Full Text Available In the present work, investigations on the microstructure and mechanicalproperties of the dragonfly wing are carried out and numerical modelingbased on Finite Element Method (FEM is developed to predict Flightcharacteristics of dragonfly wings. Vibrational behavior of wings typestructures is immensely important in analysis, design and manufacturing ofsimilar engineering structures. For this purpose natural frequencies andmode shapes are calculated. In addition, the kind of deformation in eachmode shape evaluated and the ratio between numerical natural frequencyand experimental natural frequency presented as damping ratio. Theresults obtain from present method are in good agreement with sameexperimental methods.
Liicg - a New Method for Rotational and Ro-Vibrational Spectroscopy at 4K
Kluge, Lars; Stoffels, Alexander; Bruenken, Sandra; Asvany, Oskar; Schlemmer, Stephan
2014-06-01
Since many years low temperature ion trapping techniques are successfully used in our laboratories in combination with sensitive action spectroscopy schemes (Laser Induced Reactions) to measure high resolution ro-vibrational and rotational spectra of gas-phase molecular ions. Here we present a further development of a LIR method first introduced for recording rotationally resolved electronic spectra of N2+. This new method, called LIICG (Light Induced Inhibition of Complex Growth), makes use of state specific He-attachment rates to stored cold molecular ions. We have recently demonstrated its applicability to rotational and ro-vibrational spectroscopy of C3H+ and CH5+. The measurements were performed in recently completed 4K 22-pole ion trap instruments. Ionic species are produced in a storage ion source and are mass selected before they enter the trap. For spectroscopy normally a few thousand ions are stored at 4K together with He at high number densities (around 1014 cm-3). Under these conditions He attaches to the ions via ternary collision processes. As we will show, this attachement process is hindered by exciting a rotational or ro-vibrational transition, likely because the attachment rates for He are slower for higher rotational or ro-vibrational levels. So by exciting the bare ion the number of ion- He complexes at equilibrium is reduced. In this way the spectrum of the bare ion can be recorded by counting the number of ion-He complexes as a function of frequency. To test the new method we chose well known rotational ground state transitions of CO+, HCO+ and CD+. In particular CD+ appeared to be a good candidate for understanding the new method in detail, due to its strong LIICG signal and its simple rotational spectrum. In this contribution we will explain the LIICG scheme and its underlying kinetics using the example of CD+. We will show effects of different experimental conditions on the signal (e.g. He number density, temperature, radiation power…) to
Comparison of methods for separating vibration sources in rotating machinery
Klein, Renata
2017-12-01
Vibro-acoustic signatures are widely used for diagnostics of rotating machinery. Vibration based automatic diagnostics systems need to achieve a good separation between signals generated by different sources. The separation task may be challenging, since the effects of the different vibration sources often overlap. In particular, there is a need to separate between signals related to the natural frequencies of the structure and signals resulting from the rotating components (signal whitening), as well as a need to separate between signals generated by asynchronous components like bearings and signals generated by cyclo-stationary components like gears. Several methods were proposed to achieve the above separation tasks. The present study compares between some of these methods. The paper also presents a new method for whitening, Adaptive Clutter Separation, as well as a new efficient algorithm for dephase, which separates between asynchronous and cyclo-stationary signals. For whitening the study compares between liftering of the high quefrencies and adaptive clutter separation. For separating between the asynchronous and the cyclo-stationary signals the study compares between liftering in the quefrency domain and dephase. The methods are compared using both simulated signals and real data.
Cheng Guan; Houjiang Zhang; John F. Hunt; Lujing Zhou; Dan Feng
2016-01-01
The dynamic viscoelasticity of full-size wood composite panels (WCPs) under the free-free vibrational state were determined by a vibration testing method. Vibration detection tests were performed on 194 pieces of three types of full-size WCPs (particleboard, medium density fiberboard, and plywood (PW)). The dynamic viscoelasticity from smaller specimens cut from the...
A Novel Vibration Mode Testing Method for Cylindrical Resonators Based on Microphones
Directory of Open Access Journals (Sweden)
Yongmeng Zhang
2015-01-01
Full Text Available Non-contact testing is an important method for the study of the vibrating characteristic of cylindrical resonators. For the vibratory cylinder gyroscope excited by piezo-electric electrodes, mode testing of the cylindrical resonator is difficult. In this paper, a novel vibration testing method for cylindrical resonators is proposed. This method uses a MEMS microphone, which has the characteristics of small size and accurate directivity, to measure the vibration of the cylindrical resonator. A testing system was established, then the system was used to measure the vibration mode of the resonator. The experimental results show that the orientation resolution of the node of the vibration mode is better than 0.1°. This method also has the advantages of low cost and easy operation. It can be used in vibration testing and provide accurate results, which is important for the study of the vibration mode and thermal stability of vibratory cylindrical gyroscopes.
Varga, Zoltán; Groen, Cornelis Petrus; Kolonits, Mária; Hargittai, Magdolna
2010-07-21
The molecular and electronic structure of dysprosium triiodide, DyI(3), and its dimer, Dy(2)I(6), was determined by high level computations, gas-phase electron diffraction, and gas-phase infrared and matrix-isolation infrared and Raman spectroscopy. The free monomeric molecule is planar from all methods with an equilibrium bond length of 2.808(9) A; the thermal average bond length from electron diffraction is 2.828(6) A. The molecule forms complexes in the matrix-isolation experiments causing pyramidalisation of planar monomeric molecules. The likelihood of having both pyramidal and planar DyI(3) molecules in the matrix is discussed in order to explain certain features of the spectra. Our computations suggest that the dimer geometry depends on the occupation of the partially filled 4f orbitals. As this is the third molecule in the dysprosium trihalide series studied, trends in their electronic and molecular structures are presented and discussed.
A numerical method for free vibration analysis of beams
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A. Prokić
Full Text Available In this paper, a numerical method for solution of the free vibration of beams governed by a set of second-order ordinary differential equations of variable coefficients, with arbitrary boundary conditions, is presented. The method is based on numerical integration rather than the numerical differentiation since the highest derivatives of governing functions are chosen as the basic unknown quantities. The kernelsof integral equations turn out to be Green's function of corresponding equation with homogeneous boundary conditions. The accuracy of the proposed method is demonstrated by comparing the calculated results with those available in the literature. It is shown that good accuracy can be obtained even with a relatively small number of nodes.
Moorthy, N.; Prabakar, P. C. Jobe; Ramalingam, S.; Pandian, G. V.; Anbusrinivasan, P.
2016-04-01
In order to investigate the vibrational, electronic and NLO characteristics of the compound; benzaldehyde thiosemicarbazone (BTSC), the XRD, FT-IR, FT-Raman, NMR and UV-visible spectra were recorded and were analysed with the calculated spectra by using HF and B3LYP methods with 6-311++G(d,p) basis set. The XRD results revealed that the stabilized molecular systems were confined in orthorhombic unit cell system. The cause for the change of chemical and physical properties behind the compound has been discussed makes use of Mulliken charge levels and NBO in detail. The shift of molecular vibrational pattern by the fusing of ligand; thiosemicarbazone group with benzaldehyde has been keenly observed. The occurrence of in phase and out of phase molecular interaction over the frontier molecular orbitals was determined to evaluate the degeneracy of the electronic energy levels. The thermodynamical studies of the temperature region 100-1000 K to detect the thermal stabilization of the crystal phase of the compound were investigated. The NLO properties were evaluated by the determination of the polarizability and hyperpolarizability of the compound in crystal phase. The physical stabilization of the geometry of the compound has been explained by geometry deformation analysis.
Moorthy, N.; Jobe Prabakar, P. C.; Ramalingam, S.; Periandy, S.; Parasuraman, K.
2016-04-01
In order to explore the unbelievable NLO property of prepared Benzophenone thiosemicarbazone (BPTSC), the experimental and theoretical investigation has been made. The theoretical calculations were made using RHF and CAM-B3LYP methods at 6-311++G(d,p) basis set. The title compound contains Cdbnd S ligand which helps to improve the second harmonic generation (SHG) efficiency. The molecule has been examined in terms of the vibrational, electronic and optical properties. The entire molecular behavior was studied by their fundamental IR and Raman wavenumbers and was compared with the theoretical aspect. The molecular chirality has been studied by performing vibrational circular dichroism (circularly polarized infrared radiation). The Mulliken charge levels of the compound ensure the perturbation of atomic charges according to the ligand. The molecular interaction of frontier orbitals emphasizes the modification of chemical properties of the compound through the reaction path. The enormous amount of NLO activity was induced by the Benzophenone in thiosemicarbazone. The Gibbs free energy was evaluated at different temperature and from which the enhancement of chemical stability was stressed. The VCD spectrum was simulated and the optical dichroism of the compound has been analyzed.
Zhou, Danfeng; Yu, Peichang; Wang, Lianchun; Li, Jie
2017-11-01
The levitation gap of the urban maglev train is around 8 mm, which puts a rather high requirement on the smoothness of the track. In practice, it is found that the track irregularity may cause stability problems when the maglev train is traveling. In this paper, the dynamic response of the levitation module, which is the basic levitation structure of the urban maglev train, is investigated in the presence of track irregularities. Analyses show that due to the structural configuration of the levitation module, the vibration of the levitation gap may be amplified and "resonances" may be observed under some specified track wavelengths and train speeds; besides, it is found that the gap vibration of the rear levitation unit in a levitation module is more significant than that of the front levitation unit, which agrees well with practice. To suppress the vibration of the rear levitation gap, an adaptive vibration control method is proposed, which utilizes the information of the front levitation unit as a reference. A pair of mirror FIR (finite impulse response) filters are designed and tuned by an adaptive mechanism, and they produce a compensation signal for the rear levitation controller to cancel the disturbance brought by the track irregularity. Simulations under some typical track conditions, including the sinusoidal track profile, random track irregularity, as well as track steps, indicate that the adaptive vibration control scheme can significantly reduce the amplitude of the rear gap vibration, which provides a method to improve the stability and ride comfort of the maglev train.
Bickley, R. I.; Edwards, H. G. M.; Gustar, R.; Rose, S. J.
1991-08-01
A two-stage synthesis for nickel(II) propionate is described. A comprehensive Raman and infrared spectroscopic study of propionic acid, nickel propionate, sodium propionate and barium propionate has been made and the vibrational spectra have been assigned. From comparisons of the Raman and infrared spectra of sodium propionate and nickel propionate, it is concluded that nickel (II) propionate dissociates into the propionate ion CH 3CH 2CO 2-, hexa-aquo nickel(II) ions Ni(H 2O) 2+6, and the monopropionato-nickel(II) species (CH 3CH 2COO)Ni +, in aqueous solution.
Theoretical methods for small-molecule ro-vibrational spectroscopy
Energy Technology Data Exchange (ETDEWEB)
Lodi, Lorenzo; Tennyson, Jonathan, E-mail: j.tennyson@ucl.ac.u [University College London, Department of Physics and Astronomy, Gower Street, London WC1E 6BT (United Kingdom)
2010-07-14
The solution of the first principle equations of quantum mechanics provides an increasingly accurate and predictive approach for solving problems involving atoms and small molecules. A general introduction to the methods used for the ab initio calculation of rotational-vibrational spectra of small molecules is presented, with a strong focus on triatomic systems. The use of multi-reference electronic structure methods to compute molecular potential-energy and dipole-moment surfaces is discussed. Issues related to the construction of such surfaces and the inclusion of corrections due to relativistic and non-Born-Oppenheimer effects are reviewed. The derivation of exact, internal-coordinate nuclear-motion-effective Hamiltonians and their solution using a discrete-variable representation are discussed. Sample results for the water molecules are used throughout the tutorial to illustrate the theoretical and numerical issues in such calculations. (phd tutorial)
Frost, Ray L; López, Andrés; Xi, Yunfei; Lima, Rosa Malena Fernandes; Scholz, Ricardo; Granja, Amanda
2013-12-01
We have undertaken a study of the mineral inderite Mg(H4B3O7)(OH) · 5H2O a hydrated hydroxy borate mineral of magnesium using scanning electron microscopy, thermogravimetry and vibrational spectroscopic techniques. The structure consists of [Formula: see text] soroborate groups and Mg(OH)2(H2O)4 octahedra interconnected into discrete molecules by the sharing of two OH groups. Thermogravimetry shows a mass loss of 47.2% at 137.5 °C, proving the mineral is thermally unstable. Raman bands at 954, 1047 and 1116 cm(-1) are assigned to the trigonal symmetric stretching mode. The two bands at 880 and 916 cm(-1) are attributed to the symmetric stretching mode of the tetrahedral boron. Both the Raman and infrared spectra of inderite show complexity. Raman bands are observed at 3052, 3233, 3330, 3392 attributed to water stretching vibrations and 3459 cm(-1) with sharper bands at 3459, 3530 and 3562 cm(-1) assigned to OH stretching vibrations. Vibrational spectroscopy is used to assess the molecular structure of inderite. Copyright © 2013 Elsevier B.V. All rights reserved.
Srivastava, Anubha; Mishra, Rashmi; Tandon, Poonam; Bansal, A. K.
2013-03-01
Clopidogrel hydrogen sulfate (+)-(S)-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-acetate sulfate (1:1), is a selective adenosine diphosphate (ADP) receptor antagonist often used in the treatment of coronary artery, peripheral vascular and cerebrovascular diseases. In the present communication, a comparative study of two polymorphic forms (forms 1 and 2) of clopidogrel hydrogen sulfate (CLP) has been reported. There is difference in conformation and intermolecular hydrogen bonding pattern of two forms. These differences are nicely reflected in the vibrational spectra. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands of CLP form 1 are interpreted with the aid of structure optimizations and normal mode analysis based on ab initio HF and DFT method employing 6-311++G(d,p) basis. Polymorphism in CLP have been studied using various characterization tools like FT-Raman, FT-IR spectroscopy and DSC in combination with the quantum chemical calculations. UV-vis spectroscopic studies along with HOMO-LUMO analysis of both polymorphs were performed. The solvent effect calculated by TD-DFT/IEF-PCM/6-31G model results complements with the experimental findings. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis.
Directory of Open Access Journals (Sweden)
Sagar Dhakal
2018-02-01
Full Text Available Therapeutic and subtherapeutic use of veterinary drugs has increased the risk of residue contamination in animal food products. Antibiotics such as tetracycline are used for mastitis treatment of lactating cows. Milk expressed from treated cows before the withdrawal period has elapsed may contain tetracycline residue. This study developed a simple surface-enhanced Raman spectroscopic (SERS method for on-site screening of tetracycline residue in milk and water. Six batches of silver colloid nanoparticles were prepared for surface enhancement measurement. Milk-tetracycline and water-tetracycline solutions were prepared at seven concentration levels (1000, 500, 100, 10, 1, 0.1, and 0.01 ppm and spiked with silver colloid nanoparticles. A 785 nm Raman spectroscopic system was used for spectral measurement. Tetracycline vibrational modes were observed at 1285, 1317 and 1632 cm−1 in water-tetracycline solutions and 1322 and 1621 cm−1 (shifted from 1317 and 1632 cm−1, respectively in milk-tetracycline solutions. Tetracycline residue concentration as low as 0.01 ppm was detected in both the solutions. The peak intensities at 1285 and 1322 cm−1 were used to estimate the tetracycline concentrations in water and milk with correlation coefficients of 0.92 for water and 0.88 for milk. Results indicate that this SERS method is a potential tool that can be used on-site at field production for qualitative and quantitative detection of tetracycline residues.
Hale, Thomas C.; Telschow, Kenneth L.
1998-01-01
A vibration detection assembly is described which includes an emitter of light which has object and reference beams, the object beam reflected off of a vibrating object of interest; and a photorefractive substance having a given response time and which passes the reflected object beam and the reference beam, the reference beam and the object beam interfering within the photorefractive substance to create a space charge field which develops within the response time of the photorefractive substance.
Jerk Minimization Method for Vibration Control in Buildings
Abatan, Ayo O.; Yao, Leummim
1997-01-01
In many vibration minimization control problems for high rise buildings subject to strong earthquake loads, the emphasis has been on a combination of minimizing the displacement, the velocity and the acceleration of the motion of the building. In most cases, the accelerations that are involved are not necessarily large but the change in them (jerk) are abrupt. These changes in magnitude or direction are responsible for most building damage and also create discomfort like motion sickness for inhabitants of these structures because of the element of surprise. We propose a method of minimizing also the jerk which is the sudden change in acceleration or the derivative of the acceleration using classical linear quadratic optimal controls. This was done through the introduction of a quadratic performance index involving the cost due to the jerk; a special change of variable; and using the jerk as a control variable. The values of the optimal control are obtained using the Riccati equation.
Di Liberto, Giovanni; Conte, Riccardo; Ceotto, Michele
2018-01-07
We extensively describe our recently established "divide-and-conquer" semiclassical method [M. Ceotto, G. Di Liberto, and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)] and propose a new implementation of it to increase the accuracy of results. The technique permits us to perform spectroscopic calculations of high-dimensional systems by dividing the full-dimensional problem into a set of smaller dimensional ones. The partition procedure, originally based on a dynamical analysis of the Hessian matrix, is here more rigorously achieved through a hierarchical subspace-separation criterion based on Liouville's theorem. Comparisons of calculated vibrational frequencies to exact quantum ones for a set of molecules including benzene show that the new implementation performs better than the original one and that, on average, the loss in accuracy with respect to full-dimensional semiclassical calculations is reduced to only 10 wavenumbers. Furthermore, by investigating the challenging Zundel cation, we also demonstrate that the "divide-and-conquer" approach allows us to deal with complex strongly anharmonic molecular systems. Overall the method very much helps the assignment and physical interpretation of experimental IR spectra by providing accurate vibrational fundamentals and overtones decomposed into reduced dimensionality spectra.
Non-traditional vibration mitigation methods for reciprocating compressor system
Eijk, A.; Lange, T.J. de; Vreugd, J. de; Slis, E.J.P.
2016-01-01
Reciprocating compressors generate vibrations caused by pulsation-induced forces, mechanical (unbalanced) free forces and moments, crosshead guide forces and cylinder stretch forces. The traditional way of mitigating the vibration and cyclic stress levels to avoid fatigue failure of parts of the
Becucci, M.; Lakin, N. M.; Pietraperzia, G.; Castellucci, E.; Bréchignac, Ph.; Coutant, B.; Hermine, P.
1999-05-01
We report two independent sets of experimental spectroscopic data which both contain information about the vibrational dynamics occurring in the aniline-neon van der Waals complex in its S1 electronically excited state. The high resolution excitation spectra of the three vibronic bands, 6a01¯, I02¯, and 101¯, of the S1←S0 transition, exhibit lifetime broadening with respect to transitions to the corresponding states in the aniline monomer. The dispersed emission spectra taken under excitation of the same three vibronic bands give access to both the distribution of aniline monomer states produced by vibrational predissociation of the complex and to the rates at which this dynamics proceeds. The overall results are discussed in a consistent way, with emphasis being given to the role of the coupling between the intramolecular and the intermolecular vibrational states. In the case of I02¯ excitation, it is shown that this coupling is reflected in the shape of the van der Waals wavefunction, as accessed through the analysis of the high resolution spectra [M. Becucci, G. Pietraperzia, N. M. Lakin, E. Castellucci, Ph. Bréchignac, Chem. Phys. Lett. 260, 87 (1996).].
Signal Processing Methods for Removing the Effects of Whole Body Vibration upon Speech
Bitner, Rachel M.; Begault, Durand R.
2014-01-01
Humans may be exposed to whole-body vibration in environments where clear speech communications are crucial, particularly during the launch phases of space flight and in high-performance aircraft. Prior research has shown that high levels of vibration cause a decrease in speech intelligibility. However, the effects of whole-body vibration upon speech are not well understood, and no attempt has been made to restore speech distorted by whole-body vibration. In this paper, a model for speech under whole-body vibration is proposed and a method to remove its effect is described. The method described reduces the perceptual effects of vibration, yields higher ASR accuracy scores, and may significantly improve intelligibility. Possible applications include incorporation within communication systems to improve radio-communication systems in environments such a spaceflight, aviation, or off-road vehicle operations.
Energy Technology Data Exchange (ETDEWEB)
Gray, R. O.; Briley, M. M.; Lambert, R. A.; Fuller, V. A.; Newsome, I. M.; Seeds, M. F. [Department of Physics and Astronomy, Appalachian State University, Boone, NC 26808 (United States); Saken, J. M.; Kahvaz, Y. [Department of Physics and Physical Science, Marshall University, Huntington, WV 25755 (United States); Corbally, C. J. [Vatican Observatory Research Group, Steward Observatory, Tucson, AZ 85721-0065 (United States)
2015-12-15
This is the first in a series of papers presenting methods and results from the Young Solar Analogs Project, which began in 2007. This project monitors both spectroscopically and photometrically a set of 31 young (300–1500 Myr) solar-type stars with the goal of gaining insight into the space environment of the Earth during the period when life first appeared. From our spectroscopic observations we derive the Mount Wilson S chromospheric activity index (S{sub MW}), and describe the method we use to transform our instrumental indices to S{sub MW} without the need for a color term. We introduce three photospheric indices based on strong absorption features in the blue-violet spectrum—the G-band, the Ca i resonance line, and the Hydrogen-γ line—with the expectation that these indices might prove to be useful in detecting variations in the surface temperatures of active solar-type stars. We also describe our photometric program, and in particular our “Superstar technique” for differential photometry which, instead of relying on a handful of comparison stars, uses the photon flux in the entire star field in the CCD image to derive the program star magnitude. This enables photometric errors on the order of 0.005–0.007 magnitude. We present time series plots of our spectroscopic data for all four indices, and carry out extensive statistical tests on those time series demonstrating the reality of variations on timescales of years in all four indices. We also statistically test for and discover correlations and anti-correlations between the four indices. We discuss the physical basis of those correlations. As it turns out, the “photospheric” indices appear to be most strongly affected by emission in the Paschen continuum. We thus anticipate that these indices may prove to be useful proxies for monitoring emission in the ultraviolet Balmer continuum. Future papers in this series will discuss variability of the program stars on medium (days–months) and short
Energy Technology Data Exchange (ETDEWEB)
Bratlie, Kaitlin [Univ. of California, Berkeley, CA (United States)
2007-01-01
Catalytic reactions of cyclohexene, benzene, n-hexane, 2-methylpentane, 3-methylpentane, and 1-hexene on platinum catalysts were monitored in situ via sum frequency generation (SFG) vibrational spectroscopy and gas chromatography (GC). SFG is a surface specific vibrational spectroscopic tool capable of monitoring submonolayer coverages under reaction conditions without gas-phase interference. SFG was used to identify the surface intermediates present during catalytic processes on Pt(111) and Pt(100) single-crystals and on cubic and cuboctahedra Pt nanoparticles in the Torr pressure regime and at high temperatures (300K-450K). At low pressures (<10^{-6} Torr), cyclohexene hydrogenated and dehydrogenates to form cyclohexyl (C_{6}H_{11}) and π-allyl C_{6}H_{9}, respectively, on Pt(100). Increasing pressures to 1.5 Torr form cyclohexyl, π-allyl C_{6}H_{9}, and 1,4-cyclohexadiene, illustrating the necessity to investigate catalytic reactions at high-pressures. Simultaneously, GC was used to acquire turnover rates that were correlated to reactive intermediates observed spectroscopically. Benzene hydrogenation on Pt(111) and Pt(100) illustrated structure sensitivity via both vibrational spectroscopy and kinetics. Both cyclohexane and cyclohexene were produced on Pt(111), while only cyclohexane was formed on Pt(100). Additionally, π-allyl c-C_{6}H_{9} was found only on Pt(100), indicating that cyclohexene rapidly dehydrogenates on the (100) surface. The structure insensitive production of cyclohexane was found to exhibit a compensation effect and was analyzed using the selective energy transfer (SET) model. The SET model suggests that the Pt-H system donates energy to the E_{2u} mode of free benzene, which leads to catalysis. Linear C_{6} (n-hexane, 2-methylpentane, 3-methylpentane, and 1-hexene) hydrocarbons were also investigated in the presence and absence of excess hydrogen on Pt
Spectroscopically Enhanced Method and System for Multi-Factor Biometric Authentication
Pishva, Davar
This paper proposes a spectroscopic method and system for preventing spoofing of biometric authentication. One of its focus is to enhance biometrics authentication with a spectroscopic method in a multifactor manner such that a person's unique ‘spectral signatures’ or ‘spectral factors’ are recorded and compared in addition to a non-spectroscopic biometric signature to reduce the likelihood of imposter getting authenticated. By using the ‘spectral factors’ extracted from reflectance spectra of real fingers and employing cluster analysis, it shows how the authentic fingerprint image presented by a real finger can be distinguished from an authentic fingerprint image embossed on an artificial finger, or molded on a fingertip cover worn by an imposter. This paper also shows how to augment two widely used biometrics systems (fingerprint and iris recognition devices) with spectral biometrics capabilities in a practical manner and without creating much overhead or inconveniencing their users.
Dynamic Assessment of Vibration of Tooth Modification Gearbox Using Grey Bootstrap Method
Directory of Open Access Journals (Sweden)
Hui-liang Wang
2015-01-01
Full Text Available The correlation analysis between gear modification and vibration characteristics of transmission system was difficult to quantify; a novel small sample vibration of gearbox prediction method based on grey system theory and bootstrap theory was presented. The method characterized vibration base feature of tooth modification gearbox by developing dynamic uncertainty, estimated true value, and systematic error measure, and these parameters could indirectly dynamically evaluate the effect of tooth modification. The method can evaluate the vibration signal of gearbox with installation of no tooth modification gear and topological modification gear, respectively, considering that 100% reliability is the constraints condition and minimum average uncertainty is the target value. Computer simulation and experiment results showed that vibration amplitude of gearbox was decreased partly due to topological tooth modification, and each value of average dynamic uncertainty, mean true value, and systematic error measure was smaller than the no tooth modification value. The study provided an important guide for tooth modification, dynamic performance optimization.
Analytical design method of a device for ultrasonic elliptical vibration cutting.
Huang, Weihai; Yu, Deping; Zhang, Min; Ye, Fengfei; Yao, Jin
2017-02-01
Ultrasonic elliptical vibration cutting (UEVC) is effective in ultraprecision diamond cutting of hard-brittle materials and ferrous metals. However, its design is quite empirical and tedious. This paper proposes an analytical design method for developing the UEVC device which works at the Flexural-Flexural complex-mode to generate the elliptical vibration. For such UEVC device, the resonant frequencies of the two flexural vibrations are required to be the same. In addition, the nodal points of the two flexural vibrations should be coincident so that the device can be clamped without affecting the vibrations. Based on the proposed analytical design method, an UEVC device was first designed. Modal analysis of the designed UEVC device was performed by using the finite element method, which shows that the resonant frequencies coincide well with the targeted ones. Then a prototype UEVC device was fabricated, and its vibration characteristics were measured by an impedance analyzer and a laser displacement sensor. Experimental results indicate that the designed UEVC device can generate elliptical vibration with the resonant frequencies closed to the target ones. In addition, the vibration trajectory can be precisely tuned by adjusting the phase difference and the amplitude of the applied voltage. Simulation and experimental results validated the effectiveness of the analytical design method.
Struts, A. V.; Barmasov, A. V.; Brown, M. F.
2015-05-01
Here we review the application of modern spectral methods for the study of G-protein-coupled receptors (GPCRs) using rhodopsin as a prototype. Because X-ray analysis gives us immobile snapshots of protein conformations, it is imperative to apply spectroscopic methods for elucidating their function: vibrational (Raman, FTIR), electronic (UV-visible absorption, fluorescence) spectroscopies, and magnetic resonance (electron paramagnetic resonance, EPR), and nuclear magnetic resonance (NMR). In the first of the two companion articles, we discuss the application of optical spectroscopy for studying rhodopsin in a membrane environment. Information is obtained regarding the time-ordered sequence of events in rhodopsin activation. Isomerization of the chromophore and deprotonation of the retinal Schiff base leads to a structural change of the protein involving the motion of helices H5 and H6 in a pH-dependent process. Information is obtained that is unavailable from X-ray crystallography, which can be combined with spectroscopic studies to achieve a more complete understanding of GPCR function.
Hydrate formation during wet granulation studied by spectroscopic methods and multivariate analysis
DEFF Research Database (Denmark)
Jørgensen, Anna; Rantanen, Jukka; Karjalainen, Milja
2002-01-01
) Raman spectroscopy was compared with near-infrared spectroscopy (NIR) in following hydrate formation of drugs during wet granulation (off-line). To perform an at-line process analysis, the effect of water addition was monitored by NIR spectroscopy and principal components analysis (PCA). The changes...... gave information related to the drug molecule itself. The XRPD confirmed the spectroscopic results. PCA with three principal components explained 99.9 of the spectral variation in the second derivative NIR spectra. CONCLUSIONS: Both CCD Raman and NIR spectroscopic methods can be applied to monitoring...... in the crystal arrangements were verified by using X-ray powder diffraction (XRPD). RESULTS: Hydrate formation of theophylline and caffeine could be followed by CCD Raman spectroscopy. The NIR and Raman spectroscopic results were consistent with each other. NIR revealed the state of water, and Raman spectroscopy...
Zenkov, S. A.
2017-10-01
The article describes the method of defining rational parameters for excavator buckets vibrating devices in order to reduce soil adhesion under various operating conditions. The method includes limits formation, calculating geometric parameters of curved mold concentrator for excavator buckets with magnetostriction vibration exciters; calculating parameters of acoustic influence equipment; calculating power demand of equipment, defining adhesive forces of soil to buckets with given values of external factors; defining equipment operation mode (turn-on frequency, exposure time). Suggested method enables one to define required parameters of vibrating equipment to excavator buckets during the design phase.
Energy Technology Data Exchange (ETDEWEB)
Lee, Hyun; Kim, Yeon Whan [Korea Electric Power Corp. (KEPCO), Taejon (Korea, Republic of). Research Center; Kim, Tae Ryong; Park, Jin Ho [Korea Atomic Energy Research Inst., Daeduk (Korea, Republic of)
1996-08-01
The main steam piping of nuclear power plant which runs between steam generator and high pressure turbine has been experienced to have a severe effect on the safe operation of the plant due to the vibration induced by the steam flowing inside the piping. The imposed cyclic loads by the vibration could result in the degradation of the related structures such as connection parts between main instruments, valves, pipe supports and building. The objective of the study is to reduce the vibration level of Wolsung nuclear power plant unit 1 main steam pipeline by analyzing vibration characteristics of the piping, identifying sources of the vibration and developing a vibration reduction method .The location of the maximum vibration is piping between the main steam header and steam chest .The stress level was found to be within the allowable limit .The main vibration frequency was found to be 4{approx}6 Hz which is the same as the natural frequency from model test .A vibration reduction method using pipe supports of energy absorbing type(WEAR)is selected .The measured vibration level after WEAR installation was reduced about 36{approx}77% in displacement unit (author). 36 refs., 188 figs.
Nondestructive quality evaluation of agro-products using acoustic vibration methods-A review.
Zhang, Wen; Lv, Zhenzhen; Xiong, Shuangli
2017-06-14
Quality evaluation of agro-products is quite important because it is the basis for growers, distributers, and consumers. Various novel and emerging nondestructive methods were proposed for quality evaluation of agro-products. The acoustic vibration method is one of the major nondestructive methods for agro-products in pre- and postharvest research and industrial practice. Acoustic vibration characteristics of agro-products can be used for texture evaluation, prediction of optimum eating and harvest ripeness, ripeness classification and defect detection. Generally, there are three parts in the process of acoustic vibration method, including the excitation module, signal acquisition module, and signal-processing module. The impact method and forced method are two excitation methods in the excitation module, and there are contact and noncontact sensors for vibration measurement in the signal acquisition module. Noncontact measurement can meet the requirement of rapid and nondestructive measurement, especially for the on-line detection. However, increasing demand for accurate and cost-effective measurement remains a challenge in the agro-products industry. Comparison of acoustic vibration methods and traditional destructive methods was also discussed, which helps to give a more comprehensive assessment for the acoustic vibration method.
Ceotto, Michele; Di Liberto, Giovanni; Conte, Riccardo
2017-07-01
A new semiclassical "divide-and-conquer" method is presented with the aim of demonstrating that quantum dynamics simulations of high dimensional molecular systems are doable. The method is first tested by calculating the quantum vibrational power spectra of water, methane, and benzene—three molecules of increasing dimensionality for which benchmark quantum results are available—and then applied to C60 , a system characterized by 174 vibrational degrees of freedom. Results show that the approach can accurately account for quantum anharmonicities, purely quantum features like overtones, and the removal of degeneracy when the molecular symmetry is broken.
A new compound control method for sine-on-random mixed vibration test
Zhang, Buyun; Wang, Ruochen; Zeng, Falin
2017-09-01
Vibration environmental test (VET) is one of the important and effective methods to provide supports for the strength design, reliability and durability test of mechanical products. A new separation control strategy was proposed to apply in multiple-input multiple-output (MIMO) sine on random (SOR) mixed mode vibration test, which is the advanced and intensive test type of VET. As the key problem of the strategy, correlation integral method was applied to separate the mixed signals which included random and sinusoidal components. The feedback control formula of MIMO linear random vibration system was systematically deduced in frequency domain, and Jacobi control algorithm was proposed in view of the elements, such as self-spectrum, coherence, and phase of power spectral density (PSD) matrix. Based on the excessive correction of excitation in sine vibration test, compression factor was introduced to reduce the excitation correction, avoiding the destruction to vibration table or other devices. The two methods were synthesized to be applied in MIMO SOR vibration test system. In the final, verification test system with the vibration of a cantilever beam as the control object was established to verify the reliability and effectiveness of the methods proposed in the paper. The test results show that the exceeding values can be controlled in the tolerance range of references accurately, and the method can supply theory and application supports for mechanical engineering.
Cavity Ring-down Spectroscopic System And Method
Alquaity, Awad Bin Saud
2015-05-14
A system and method for cavity ring-down spectroscopy can include a pulsed quantum cascade laser, an optical ring-down cavity, a photodetector, and an oscilloscope. The system and method can produce pulse widths of less than 200 ns with bandwidths greater than 300 pm, as well as provide temporal resolution of greater than 10 .mu.s.
Development and validation of a spectroscopic method for the ...
African Journals Online (AJOL)
method [12], photochemical reaction [13] and voltametric methods [14]. Although these techniques are ... Streptomyces madurae, Nocardia asteroides), and yeasts (e.g., Candida albicans, Pityrosporum orbiculare ... cardiovascular function, immunity and growth. It is bound to corticosteroid binding globulin (CBG) which is an ...
Chen, Shuo; Wang, Gang; Cui, Xiaoyu; Liu, Quan
2017-01-23
Raman spectroscopy has demonstrated great potential in biomedical applications. However, spectroscopic Raman imaging is limited in the investigation of fast changing phenomena because of slow data acquisition. Our previous studies have indicated that spectroscopic Raman imaging can be significantly sped up using the approach of narrow-band imaging followed by spectral reconstruction. A multi-channel system was built to demonstrate the feasibility of fast wide-field spectroscopic Raman imaging using the approach of simultaneous narrow-band image acquisition followed by spectral reconstruction based on Wiener estimation in phantoms. To further improve the accuracy of reconstructed Raman spectra, we propose a stepwise spectral reconstruction method in this study, which can be combined with the earlier developed sequential weighted Wiener estimation to improve spectral reconstruction accuracy. The stepwise spectral reconstruction method first reconstructs the fluorescence background spectrum from narrow-band measurements and then the pure Raman narrow-band measurements can be estimated by subtracting the estimated fluorescence background from the overall narrow-band measurements. Thereafter, the pure Raman spectrum can be reconstructed from the estimated pure Raman narrow-band measurements. The result indicates that the stepwise spectral reconstruction method can improve spectral reconstruction accuracy significantly when combined with sequential weighted Wiener estimation, compared with the traditional Wiener estimation. In addition, qualitatively accurate cell Raman spectra were successfully reconstructed using the stepwise spectral reconstruction method from the narrow-band measurements acquired by a four-channel wide-field Raman spectroscopic imaging system. This method can potentially facilitate the adoption of spectroscopic Raman imaging to the investigation of fast changing phenomena.
Mode selection of modal expansion method estimating vibration field of washing machine
Jung, B. K.; Jeong, W. B.
2015-03-01
This paper is about a study estimating the vibration and radiated noise of a washing machine by using a mode selection-applied modal expansion method (MEM). MEM is a technique that identifies the vibration field from a portion of eigenvectors (or mode shapes) of a structure, and thus, the selection of the eigenvectors has a big impact on the vibration results identified. However, there have been few studies about selecting the eigenvectors with respect to the structural vibration and radiated noise estimation. Accordingly, this paper proposes the use of a new mode selection method to identify the vibration based on the MEM and then calculate radiated noise of a washing machine. The results gained from the experiment were also compared. The vibration and noise results of numerical analysis using the proposed selection method are in line with the measured results. The selection method proposed in this paper corresponds well with the MEM and this process seems to be applicable to the estimation of various structure vibrations and radiated noise.
Nonlinear vibration of edged cracked FGM beams using differential quadrature method
Ke, LiaoLiang; Wang, YueSheng; Yang, Jie; Kitipornchai, Sritawat; Alam, Firoz
2012-11-01
This paper investigated the nonlinear vibration of functionally graded beams containing an open edge crack based on Timoshenko beam theory. The cracked section is modeled by a massless elastic rotational spring. It is assumed that material properties follow exponential distributions through the beam thickness. The differential quadrature (DQ) method is employed to discretize the nonlinear governing equations which are then solved by a direct iterative method to obtain the nonlinear vibration frequencies of beams with different boundary conditions. The effects of the material gradient, crack depth and boundary conditions on nonlinear free vibration characteristics of the cracked FGM beams are studied in detail.
Edwards, H G M; Farwell, D W; Lee, J S; Fredericks, P M
2003-08-01
The FT-IR and Raman spectroscopic analysis of a red powder found in a chest from an officer's cabin during the excavation of the wreck of the 18th Century frigate HMS Pandora have confirmed that the pigment is cinnabar, mercury(II) sulphide. Weaker signals in the Raman spectrum are assignable to a proteinaceous material, such as collagen, typical of a degraded vellum or parchment. Comparison of the Raman spectra with that of a pigmented seal from a 1786 Lieutenant's commission demonstrated that the beeswax component of the seal was not observable.
An analytical method for free vibration analysis of functionally graded beams with edge cracks
Wei, Dong; Liu, Yinghua; Xiang, Zhihai
2012-03-01
In this paper, an analytical method is proposed for solving the free vibration of cracked functionally graded material (FGM) beams with axial loading, rotary inertia and shear deformation. The governing differential equations of motion for an FGM beam are established and the corresponding solutions are found first. The discontinuity of rotation caused by the cracks is simulated by means of the rotational spring model. Based on the transfer matrix method, then the recurrence formula is developed to get the eigenvalue equations of free vibration of FGM beams. The main advantage of the proposed method is that the eigenvalue equation for vibrating beams with an arbitrary number of cracks can be conveniently determined from a third-order determinant. Due to the decrease in the determinant order as compared with previous methods, the developed method is simpler and more convenient to analytically solve the free vibration problem of cracked FGM beams. Moreover, free vibration analyses of the Euler-Bernoulli and Timoshenko beams with any number of cracks can be conducted using the unified procedure based on the developed method. These advantages of the proposed procedure would be more remarkable as the increase of the number of cracks. A comprehensive analysis is conducted to investigate the influences of the location and total number of cracks, material properties, axial load, inertia and end supports on the natural frequencies and vibration mode shapes of FGM beams. The present work may be useful for the design and control of damaged structures.
A spectroscopic method for identifying terrestrial biocarbonates and application to Mars
Blanco, A.; Orofino, V.; D'Elia, M; Fonti, S.; Mastandrea, A.; Guido, A.; Russo, F.
2011-01-01
Abstract Highlights ? We present a spectroscopic method to discriminate biotic from abiotic carbonates. ? Infrared spectral modifications induced by thermal processing are investigated. ? We analyse carbonate samples with no evidences of biomineralization. ? Our method is a powerful tool for the search of life on Mars. Abstract Searching for traces of extinct and/or extant life on Mars is one of the major objectives for remote-sensing and in-situ exploratio...
Tapaswini, Smita; Chakraverty, S
2014-01-01
This paper proposes a new technique based on double parametric form of fuzzy numbers to handle the uncertain vibration equation for very large membrane for different particular cases. Uncertainties present in the initial condition and the wave velocity of free vibration are modelled through Gaussian convex normalised fuzzy set. Using the single parametric form of fuzzy number, the original fuzzy vibration equation is converted first to an interval fuzzy vibration equation. Next this equation is transformed to crisp form by applying double parametric form of fuzzy numbers. Finally the same governing equation is solved by Adomian decomposition method (ADM) symbolically to obtain the uncertain bounds. The present methods are very simple and effective. Obtained results are depicted in terms of plots to show the efficiency and powerfulness of the present analysis. Results obtained by the methods with new techniques are compared with existing results in special cases.
An Efficient Method of Vibration Diagnostics For Rotating Machinery Using a Decision Tree
Directory of Open Access Journals (Sweden)
Bo Suk Yang
2000-01-01
Full Text Available This paper describes an efficient method to automatize vibration diagnosis for rotating machinery using a decision tree, which is applicable to vibration diagnosis expert system. Decision tree is a widely known formalism for expressing classification knowledge and has been used successfully in many diverse areas such as character recognition, medical diagnosis, and expert systems, etc. In order to build a decision tree for vibration diagnosis, we have to define classes and attributes. A set of cases based on past experiences is also needed. This training set is inducted using a result-cause matrix newly developed in the present work instead of using a conventionally implemented cause-result matrix. This method was applied to diagnostics for various cases taken from published work. It is found that the present method predicts causes of the abnormal vibration for test cases with high reliability.
Research on vibration signal of engine based on subband energy method
Wu, Chunmei; Cui, Feng; Zhao, Yong; Fu, Baohong; Ma, Junchi; Yang, Guihua
2017-04-01
Based on the research of DA462 type engine cylinder and cylinder head vibration signal of the surface, the signal measured in the time domain and frequency domain are analyzed in detail, draw the following conclusions: the analysis of vibration signal of the subband energy method is applied to the engine, the concentration response of each of the motivation band can clearly be seen. Through the analysis we can see that the combustion excitation frequency response from 0k to 1K, the vibration influence on the body piston lateral impact force is mainly concentrated in 2K˜5K frequency range of Hz, valve opening and closing the excitation response frequency is mainly concentrated in the 3K˜4K range of Hz, and thus locating the valve clearance fault. This method is simple, accurate and practical for the post processing and analysis of vibration signals.
Analysis of vibrational-translational energy transfer using the direct simulation Monte Carlo method
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.
Energy Technology Data Exchange (ETDEWEB)
Balazs, A. (Eoetvoes Lorand Tudomanyegyetem, Budapest (Hungary). Altalanos es Szervetlen Kemiai Intezet)
1981-01-01
A CNDO/2 force method calculation has been carried out on the in-plane force field of formamide, acetamide, N-methylformamide, and N-methylacetamide. After a least-squares fitting for the spectra with a few empirical scalling parameters, the force constant matrices are reasonably good even to permit critical judgement of the vibrational assignments of all the four molecules including N-deuterated derivatives. The /sup 15/N isotope shifts of formamide and acetamide are also correctly reproduced. The scaling factors are proved to be transferable and are shown to permit calculation of fundamental frequencies of related molecules within a mean deviation of 30 cm/sup -1/.
Plant roots and spectroscopic methods – analyzing species, biomass and vitality
Rewald, Boris; Meinen, Catharina
2013-01-01
In order to understand plant functioning, plant community composition, and terrestrial biogeochemistry, it is decisive to study standing root biomass, (fine) root dynamics, and interactions belowground. While most plant taxa can be identified by visual criteria aboveground, roots show less distinctive features. Furthermore, root systems of neighboring plants are rarely spatially segregated; thus, most soil horizons and samples hold roots of more than one species necessitating root sorting according to taxa. In the last decades, various approaches, ranging from anatomical and morphological analyses to differences in chemical composition and DNA sequencing were applied to discern species’ identity and biomass belowground. Among those methods, a variety of spectroscopic methods was used to detect differences in the chemical composition of roots. In this review, spectroscopic methods used to study root systems of herbaceous and woody species in excised samples or in situ will be discussed. In detail, techniques will be reviewed according to their usability to discern root taxa, to determine root vitality, and to quantify root biomass non-destructively or in soil cores holding mixtures of plant roots. In addition, spectroscopic methods which may be able to play an increasing role in future studies on root biomass and related traits are highlighted. PMID:24130565
Maekawa, Akira; Tsuji, Takashi; Takahashi, Tsuneo; Noda, Michiyasu
2014-02-01
In nuclear power plants, vibration stress of piping is frequently evaluated to prevent fatigue failure. A simple and fast measurement method is attractive to evaluate many piping systems efficiently. In this study, a method to measure the vibration stress using optical contactless displacement sensors was proposed, the prototype instrument was developed, and the instrument practicality for the method was verified. In the proposed method, light emitting diodes (LEDs) were used as measurement sensors and the vibration stress was estimated by measuring the deformation geometry of the piping caused by oscillation, which was measured as the piping curvature radius. The method provided fast and simple vibration estimates for small-bore piping. Its verification and practicality were confirmed by vibration tests using a test pipe and mock-up piping. The stress measured by both the proposed method and an accurate conventional method using strain gauges were in agreement, and it was concluded that the proposed method could be used for actual plant piping systems.
Energy Technology Data Exchange (ETDEWEB)
Choi, Myung Soo; Choi, Hee Jong [Chonnam National University, Yeosu (Korea, Republic of); Kondou, Takahiro [Kyushu University, Fukuoka (Japan)
2015-07-15
We developed a computational method for effectively conducting the free vibration analysis of axisymmetric shells with various shapes. This paper describes a computational algorithm for the free vibration analysis of axisymmetric shells using the Sylvester-transfer stiffness coefficient method (S-TSCM). From the free vibration analyses of three axisymmetric shells (joined conical-cylindrical shell, hermetic capsule and built-up shell), we verified the applicability of the S-TSCM. We then confirmed that the computational power of the S-TSCM is much better than both the finite element-transfer matrix method and finite element-transfer stiffness coefficient method, in terms of computational accuracy and time. In particular, when axisymmetric shells are modeled into a large number of conical shell elements, the S-TSCM is superior to both the bisection method using Sturm sequence property and Jacobi method, in terms of computational time and storage.
Directory of Open Access Journals (Sweden)
Polat Sendur
2017-01-01
Full Text Available Current practice of analytical and test methods related to the analysis, testing and improvement of vehicle vibrations is overviewed. The methods are illustrated on the determination and improvement of powertrain induced steering wheel vibration of a heavy commercial truck. More specifically, the transmissibility of powertrain idle vibration to cabin is investigated with respect to powertrain rigid body modes and modal alignment of the steering column/wheel system is considered. It is found out that roll mode of the powertrain is not separated from idle excitation for effective vibration isolation as well as steering wheel column mode is close to the 3rd engine excitation frequency order, which results in high vibration levels. Powertrain roll mode is optimized by tuning the powertrain mount stiffness to improve the performance. Steering column mode is also separated from the 3rd engine excitation frequency by the application of a mass absorber. It is concluded that the use of analytical and test methods to address the complex relation between design parameters and powertrain idle response is effective to optimize the system performance and evaluate the trade-offs in the vehicle design such as vibration performance and weight. Reference Number: www.asrongo.org/doi:4.2017.2.1.10
Wang, Jie; Chen, Xiaoyun; Clarke, Matthew L; Chen, Zhan
2006-03-16
Structural changes of fibrinogen after adsorption to polystyrene (PS) were examined at the PS/protein solution interface in situ using sum frequency generation (SFG) vibrational spectroscopy and attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR). Different behaviors of hydrophobic side chains and secondary structures of adsorbed fibrinogen molecules have been observed. Our results indicate that upon adsorption, the hydrophobic PS surface induces fast structural changes of fibrinogen molecules by aligning some hydrophobic side chains in fibrinogen so that they face to the surface. Such structural changes of fibrinogen hydrophobic side chains are local changes and do not immediately induce significant changes of the protein secondary structures. Our research also shows that the interactions between adsorbed fibrinogen and the PS surface can induce significant changes of protein secondary structures or global conformations which occur on a much longer time scale.
Directory of Open Access Journals (Sweden)
C. Yohannan Panicker
2011-01-01
Full Text Available FT-IR and FT-Raman spectra of 1,2-diphenyl-4-n-Butyl-3,5-pyrazolidinedione (Phenylbutazone were recorded and analyzed. The vibrational wavenumbers were computed using HF/6-31G(d and B3LYP/6-31G(d basis sets and compared with experimental data. The first hyperpolarizability, infrared intensities and Raman activities are also reported. The geometrical parameters of the title compound obtained from theoretical calculations are in agreement with that of reported similar derivatives. The first hyperpolarizability is comparable with reported values of similar derivatives and is an attractive molecule for future applications in non-linear optics. The variation in C-N bond lengths suggests an extended π-electron delocalization over the pyrazolidinedione moiety which is responsible for the nonlinearity of the molecule.
Modeling of wave propagation in drill strings using vibration transfer matrix methods.
Han, Je-Heon; Kim, Yong-Joe; Karkoub, Mansour
2013-09-01
In order to understand critical vibration of a drill bit such as stick-slip and bit-bounce and their wave propagation characteristics through a drill string system, it is critical to model the torsional, longitudinal, and flexural waves generated by the drill bit vibration. Here, a modeling method based on a vibration transfer matrix between two sets of structural wave variables at the ends of a constant cross-sectional, hollow, circular pipe is proposed. For a drill string system with multiple pipe sections, the total vibration transfer matrix is calculated by multiplying all individual matrices, each is obtained for an individual pipe section. Since drill string systems are typically extremely long, conventional numerical analysis methods such as a finite element method (FEM) require a large number of meshes, which makes it computationally inefficient to analyze these drill string systems numerically. The proposed "analytical" vibration transfer matrix method requires significantly low computational resources. For the validation of the proposed method, experimental and numerical data are obtained from laboratory experiments and FEM analyses conducted by using a commercial FEM package, ANSYS. It is shown that the modeling results obtained by using the proposed method are well matched with the experimental and numerical results.
Song, Young Kyoung; Hong, Sang Hee; Jang, Mi; Han, Gi Myung; Rani, Manviri; Lee, Jongmyoung; Shim, Won Joon
2015-04-15
The analysis of microplastics in various environmental samples requires the identification of microplastics from natural materials. The identification technique lacks a standardized protocol. Herein, stereomicroscope and Fourier transform infrared spectroscope (FT-IR) identification methods for microplastics (microplastics were significantly (p0.05) different. Depending on the number of samples and the microplastic size range of interest, the appropriate identification method should be determined; selecting a suitable identification method for microplastics is crucial for evaluating microplastic pollution. Copyright © 2015 Elsevier Ltd. All rights reserved.
Application of Spectroscopic Methods for Structural Analysis of Chitin and Chitosan
Directory of Open Access Journals (Sweden)
Jolanta Kumirska
2010-04-01
Full Text Available Chitin, the second most important natural polymer in the world, and its N-deacetylated derivative chitosan, have been identified as versatile biopolymers for a broad range of applications in medicine, agriculture and the food industry. Two of the main reasons for this are firstly the unique chemical, physicochemical and biological properties of chitin and chitosan, and secondly the unlimited supply of raw materials for their production. These polymers exhibit widely differing physicochemical properties depending on the chitin source and the conditions of chitosan production. The presence of reactive functional groups as well as the polysaccharide nature of these biopolymers enables them to undergo diverse chemical modifications. A complete chemical and physicochemical characterization of chitin, chitosan and their derivatives is not possible without using spectroscopic techniques. This review focuses on the application of spectroscopic methods for the structural analysis of these compounds.
Application of Spectroscopic Methods for Structural Analysis of Chitin and Chitosan
Kumirska, Jolanta; Czerwicka, Małgorzata; Kaczyński, Zbigniew; Bychowska, Anna; Brzozowski, Krzysztof; Thöming, Jorg; Stepnowski, Piotr
2010-01-01
Chitin, the second most important natural polymer in the world, and its N-deacetylated derivative chitosan, have been identified as versatile biopolymers for a broad range of applications in medicine, agriculture and the food industry. Two of the main reasons for this are firstly the unique chemical, physicochemical and biological properties of chitin and chitosan, and secondly the unlimited supply of raw materials for their production. These polymers exhibit widely differing physicochemical properties depending on the chitin source and the conditions of chitosan production. The presence of reactive functional groups as well as the polysaccharide nature of these biopolymers enables them to undergo diverse chemical modifications. A complete chemical and physicochemical characterization of chitin, chitosan and their derivatives is not possible without using spectroscopic techniques. This review focuses on the application of spectroscopic methods for the structural analysis of these compounds. PMID:20559489
Energy Technology Data Exchange (ETDEWEB)
Xue, Zhi -Yang [Iowa State Univ., Ames, IA (United States)
1999-05-10
n-Butane selective oxidation over the VPO catalyst to maleic anhydride is the first and only commercialized process of light alkane selective oxidation. The mechanism of this reaction is still not well known despite over twenty years of extensive studies, which can partially be attributed to the extreme difficulties to characterize catalytic reactions real-time under typical reaction conditions. In situ spectroscopic characterization techniques such as Infrared spectroscopy and laser Raman spectroscopy were used in the current mechanistic investigations of n-butane oxidation over VPO catalysts. To identify the reaction intermediates, oxidation of n-butane, 1,3-butadiene and related oxygenates on the VPO catalyst were monitored using FTIR spectroscopy under transient conditions. n-Butane was found to adsorb on the VPO catalyst to form olefinic species, which were further oxidized to unsaturated, noncyclic carbonyl species. The open chain dicarbonyl species then experienced cycloaddition to form maleic anhydride. VPO catalyst phase transformations were investigated using in situ laser Raman spectroscopy. This report contains Chapter 1: General introduction; Chapter 2: Literature review; and Chapter 5: Conclusion and recommendations.
Costa, Renyer A.; Pitt, Priscilla Olliveira; Pinheiro, Maria Lucia B.; Oliveira, Kelson M. T.; Salomé, Kahlil Schwanka; Barison, Andersson; Costa, Emmanoel Vilaça
2017-03-01
A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of liriodenine is presented using B3LYP function with 6-311G (2d, p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing similar values. In addition, natural bond orbitals (NBOs), HOMO-LUMO energy gap, mapped molecular Electrostatic Potential (MEP) surface calculation, first and second order hyperpolarizabilities were also performed with the same calculation level. Theoretical UV spectrum agreed well with the measured experimental data, with transitions assigned. The molecular electrostatic potential map shows opposite potentials regions that forms hydrogen bonds that stabilize the dimeric form, which were confirmed by the close values related to the C dbnd O bond stretching between the dimeric form and the experimental IR spectra (1654 cm- 1 for the experimental, 1700 cm- 1 for the dimer form). Calculated HOMO/LUMO gaps shows the excitation energy for Liriodenine, justifying its stability and kinetics reaction. Molecular docking studies with Candida albicans dihydrofolate reductase (DHFR) and Candida albicans secreted aspartic protease (SAP) showed binding free energies values of - 8.5 and - 8.3 kcal/mol, suggesting good affinity between the liriodenine and the target macromolecules.
Costa, Renyer A; Pitt, Priscilla Olliveira; Pinheiro, Maria Lucia B; Oliveira, Kelson M T; Salomé, Kahlil Schwanka; Barison, Andersson; Costa, Emmanoel Vilaça
2017-03-05
A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of liriodenine is presented using B3LYP function with 6-311G (2d, p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing similar values. In addition, natural bond orbitals (NBOs), HOMO-LUMO energy gap, mapped molecular Electrostatic Potential (MEP) surface calculation, first and second order hyperpolarizabilities were also performed with the same calculation level. Theoretical UV spectrum agreed well with the measured experimental data, with transitions assigned. The molecular electrostatic potential map shows opposite potentials regions that forms hydrogen bonds that stabilize the dimeric form, which were confirmed by the close values related to the CO bond stretching between the dimeric form and the experimental IR spectra (1654cm-1 for the experimental, 1700cm-1 for the dimer form). Calculated HOMO/LUMO gaps shows the excitation energy for Liriodenine, justifying its stability and kinetics reaction. Molecular docking studies with Candida albicans dihydrofolate reductase (DHFR) and Candida albicans secreted aspartic protease (SAP) showed binding free energies values of -8.5 and -8.3kcal/mol, suggesting good affinity between the liriodenine and the target macromolecules. Copyright © 2016 Elsevier B.V. All rights reserved.
Zhu, Qiao; Yue, Jun-Zhou; Liu, Wei-Qun; Wang, Xu-Dong; Chen, Jun; Hu, Guang-Di
2017-04-01
This work is focused on the active vibration control of piezoelectric cantilever beam, where an adaptive feedforward controller (AFC) is utilized to reject the vibration with unknown multiple frequencies. First, the experiment setup and its mathematical model are introduced. Due to that the channel between the disturbance and the vibration output is unknown in practice, a concept of equivalent input disturbance (EID) is employed to put an equivalent disturbance into the input channel. In this situation, the vibration control can be achieved by setting the control input be the identified EID. Then, for the EID with known multiple frequencies, the AFC is introduced to perfectly reject the vibration but is sensitive to the frequencies. In order to accurately identify the unknown frequencies of EID in presence of the random disturbances and un-modeled nonlinear dynamics, the time-frequency-analysis (TFA) method is employed to precisely identify the unknown frequencies. Consequently, a TFA-based AFC algorithm is proposed to the active vibration control with unknown frequencies. Finally, four cases are given to illustrate the efficiency of the proposed TFA-based AFC algorithm by experiment.
A Study of Polishing Feature of Ultrasonic-Assisted Vibration Method in Bamboo Charcoal
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Hsin-Min Lee
2017-01-01
Full Text Available Focusing on the feature of porosity in bamboo charcoal, this study applies the ultrasonic-assisted vibration method to perform surface polishing of the silicon wafer workpiece. The self-developed bamboo charcoal polishing spindle and ultrasonic- assisted vibration mechanism are attached to a single lapping machine. In the machining process, ultrasonic vibration enables the diamond slurry to smoothly pass through the microscopic holes of bamboo charcoal; the end of the bamboo charcoalis able to continue machining on the surface of the workpiece through the grasping force which exists in the microscopic holes. Under the polishing and machining parameters of ultrasonic-assisted vibration, with a diamond slurry concentration of 0.3%, the experimental results show a polishing time of 20 min, a loading of 25 N on the workpiece surface, a spindle speed of 1200 rpm, a vibration frequency of 30 kHz and the original surface roughness value of Ra 0.252 μm equals that of a mirror-like surface at Ra 0.017 μm. These research results prove that by using bamboo charcoal and ultrasonic-assisted vibration for polishing, a very good improvement can be achieved on the workpiece surface.
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Lees Jonathan G
2008-01-01
Full Text Available Abstract Background A number of sequence-based methods exist for protein secondary structure prediction. Protein secondary structures can also be determined experimentally from circular dichroism, and infrared spectroscopic data using empirical analysis methods. It has been proposed that comparable accuracy can be obtained from sequence-based predictions as from these biophysical measurements. Here we have examined the secondary structure determination accuracies of sequence prediction methods with the empirically determined values from the spectroscopic data on datasets of proteins for which both crystal structures and spectroscopic data are available. Results In this study we show that the sequence prediction methods have accuracies nearly comparable to those of spectroscopic methods. However, we also demonstrate that combining the spectroscopic and sequences techniques produces significant overall improvements in secondary structure determinations. In addition, combining the extra information content available from synchrotron radiation circular dichroism data with sequence methods also shows improvements. Conclusion Combining sequence prediction with experimentally determined spectroscopic methods for protein secondary structure content significantly enhances the accuracy of the overall results obtained.
Izgorodina, Ekaterina I; Seeger, Zoe L; Scarborough, David L A; Tan, Samuel Y S
2017-05-24
The accurate prediction of physicochemical properties of condensed systems is a longstanding goal of theoretical (quantum) chemistry. Ionic liquids comprising entirely of ions provide a unique challenge in this respect due to the diverse chemical nature of available ions and the complex interplay of intermolecular interactions among them, thus resulting in the wide variability of physicochemical properties, such as thermodynamic, transport, and spectroscopic properties. It is well understood that intermolecular forces are directly linked to physicochemical properties of condensed systems, and therefore, an understanding of this relationship would greatly aid in the design and synthesis of functionalized materials with tailored properties for an application at hand. This review aims to give an overview of how electronic structure properties obtained from quantum chemical methods such as interaction/binding energy and its fundamental components, dipole moment, polarizability, and orbital energies, can help shed light on the energetic, physical, and spectroscopic properties of semi-Coulomb systems such as ionic liquids. Particular emphasis is given to the prediction of their thermodynamic, transport, spectroscopic, and solubilizing properties.
Evaluation of Methods used for Separation of Vibrations Produced by Gear Transmissions
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A. Dočekal
2008-01-01
Full Text Available This paper evaluates methods used for separating vibrations produced by a gear transmission from the vibration signal acquired on the gearbox. The paper presents a novel method for evaluating the algorithms used for this separation. The evaluation method takes into account the statistical reliability of the results achieved on multiple sets of signals acquired on the same machine and conditions. The signal separation was applied in order to process data obtained during an experiment carried out with the aim of analyzing the influence of a torque load affecting a gearbox on the vibrations produced by the gear transmission. It is supposed that the vibration characteristics of the gear transmission are strongly affected by the value of the torque load influencing the gearbox shafts. This influence is analyzed using the vibration signal acquired on the gearbox housing. The vibration signal contains significant disturbances, and its interpretation is unclear. The vibration signal generated by the gear transmission can be separated using methods that make it possible to select the valid features included in the signal. Methods for feature selection which implement a systematic search in the state space and methods based on the genetic algorithm were applied. The genetic algorithm poses a robust stochastic global search in the state space that is well suited to deal with nonlinear problems and also shortens the necessary computing time. The evaluation and comparison of the results achieved during the separation process using different methods have to be taken into account. In the case of signal separation, it is important to evaluate differences between the results achieved during particular executions of the separation process performed by the same method on different datasets which were acquired in the case of the same experiment and conditions. Methods with results that vary, or that are different from the results given by other methods, are assumed
An automatic method to quantify the vibration properties of human vocal folds via videokymography
Qiu, QJ; Schutte, HK; Gu, L; Yu, QL
2003-01-01
The study offers an automatical quantitative method to obtain vibration properties of human vocal folds via videokymography. The presented method is based on image processing, which combines an active contour model with a genetic algorithm to improve detecting precision and processing speed, can
Loendersloot, Richard; Ooijevaar, T.H.; Warnet, Laurent; Akkerman, Remko; de Boer, Andries; Meguid, S.A.; Gomes, J.F.S.
2009-01-01
The feasibility of a vibration based damage identification method is investigated. The Modal Strain Energy method is applied to a T–beam structure. The dynamic response of an intact structure and a damaged, delaminated structure is analysed employing a commercially available Finite Element package.
Rahman, T.; Jansen, E.L.; Tiso, P.
2011-01-01
In this paper, a finite element-based approach for nonlinear vibration analysis of shell structures is presented. The approach makes use of a perturbation method that gives an approximation for the amplitude-frequency relation of the structure. The method is formulated using a functional notation
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WANG Minhao
2017-08-01
Full Text Available Plate structures with openings are common in many engineering structures. The study of the vibration characteristics of such structures is directly related to the vibration reduction, noise reduction and stability analysis of an overall structure. This paper conducts research into the free vibration characteristics of a thin elastic plate with a rectangular opening parallel to the plate in an arbitrary position. We use the improved Fourier series to represent the displacement tolerance function of the rectangular plate with an opening. We can divide the plate into an eight zone plate to simplify the calculation. We then use linear springs, which are uniformly distributed along the boundary, to simulate the classical boundary conditions and the boundary conditions of the boundaries between the regions. According to the energy functional and variational method, we can obtain the overall energy functional. We can also obtain the generalized eigenvalue matrix equation by studying the extremum of the unknown improved Fourier series expansion coefficients. We can then obtain the natural frequencies and corresponding vibration modes of the rectangular plate with an opening by solving the equation. We then compare the calculated results with the finite element method to verify the accuracy and effectiveness of the method proposed in this paper. Finally, we research the influence of the boundary condition, opening size and opening position on the vibration characteristics of a plate with an opening. This provides a theoretical reference for practical engineering application.
Vibrational Energy Relaxation: A Benchmark for Mixed Quantum-Classical Methods.
Jain, Amber; Subotnik, Joseph E
2018-01-11
We investigate the ability of mixed quantum-classical methods to capture the dynamics of vibrational energy relaxation. Several methods, including surface hopping, and Ehrenfest and symmetrical quasiclassical (SQC) dynamics, are benchmarked for the exactly solvable model problem of a harmonic oscillator bilinearly coupled to a bath of harmonic oscillators. Results show that, very often, one can recover accurate vibrational relaxation rates and detailed balance using simple mixed quantum-classical approaches. A few anomalous results do appear, however, especially regarding Ehrenfest and SQC dynamics.
Mateescu, Cristina; Popescu, Anca Mihaela; Radu, Gabriel Lucian; Onisei, Tatiana; Raducanu, Adina Elena
2017-06-01
Purpose: This study was carried out in order to find a reliable method for the fast detection of adulterated herbal food supplements with sexual enhancement claims. As some herbal products are advertised as "all natural", their "efficiency" is often increased by addition of active pharmaceutical ingredients such as PDE-5 inhibitors, which can be a real health threat for the consumer. Methodes: Adulterants, potentially present in 50 herbal food supplements with sexual improvement claims, were detected using 2 spectroscopic methods - Raman and Fourier Transform Infrared - known for reliability, reproductibility, and an easy sample preparation. GC-MS technique was used to confirm the potential adulterants spectra. Results: About 22% (11 out of 50 samples) of herbal food supplements with sexual enhancement claims analyzed by spectroscopic and spectrometric methods proved to be "enriched" with active pharmaceutical compounds such as: sildenafil and two of its analogues, tadalafil and phenolphthalein. The occurence of phenolphthalein could be the reason for the non-relevant results obtained by FTIR method in some samples. 91% of the adulterated herbal food supplements were originating from China. Conclusion: The results of this screening highlighted the necessity for an accurate analysis of all alleged herbal aphrodisiacs on the Romanian market. This is a first such a screening analysis carried out on herbal food supplements with sexual enhancement claims.
Application of Time Delay Consideration on Bridge Vibration Control Method with Active Tendons
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Lezin Seba MINSILI
2010-12-01
Full Text Available For many years bridge structures have been designed or constructed as passive structures that rely on their mass and solidity to resist external forces, while being incapable of adapting to the dynamics of an ever-changing environment. When the rigidity assumption is not met in particular for high-rise structures like bridge towers, a proper dynamic model should be established and conclusions made on the differential vibration of the tower when it is investigated out of the bridge system. The present work outlines a vibration control method by tendons on the tower of cable supported structures considering time delay effects, based on the discrete-time Linearization of the Feedback Gain Matrix. The efficiency of this vibration control method first proposed on the design process of a local bridge in Cameroon, is more compatible to the control of civil structures and is of great interest in accordance with simulation results.
Cartmell, Matthew P.
2016-09-01
The Editor wishes to make the reader aware that the paper "A new method for predicting nonlinear structural vibrations induced by ground impact loading" by Jun Liu, Yu Zhang, Bin Yun, Journal of Sound and Vibration, 331 (2012) 2129-2140, did not contain a direct citation of the fundamental and original work in this field by Dr. Mark Svinkin. The Editor regrets that this omission was not noted at the time that the above paper was accepted and published.
Interaction of methotrexate with trypsin analyzed by spectroscopic and molecular modeling methods
Wang, Yanqing; Zhang, Hongmei; Cao, Jian; Zhou, Qiuhua
2013-11-01
Trypsin is one of important digestive enzymes that have intimate correlation with human health and illness. In this work, the interaction of trypsin with methotrexate was investigated by spectroscopic and molecular modeling methods. The results revealed that methotrexate could interact with trypsin with about one binding site. Methotrexate molecule could enter into the primary substrate-binding pocket, resulting in inhibition of trypsin activity. Furthermore, the thermodynamic analysis implied that electrostatic force, hydrogen bonding, van der Waals and hydrophobic interactions were the main interactions for stabilizing the trypsin-methotrexate system, which agreed well with the results from the molecular modeling study.
An examination of an adapter method for measuring the vibration transmitted to the human arms.
Xu, Xueyan S; Dong, Ren G; Welcome, Daniel E; Warren, Christopher; McDowell, Thomas W
2015-09-01
The objective of this study is to evaluate an adapter method for measuring the vibration on the human arms. Four instrumented adapters with different weights were used to measure the vibration transmitted to the wrist, forearm, and upper arm of each subject. Each adapter was attached at each location on the subjects using an elastic cloth wrap. Two laser vibrometers were also used to measure the transmitted vibration at each location to evaluate the validity of the adapter method. The apparent mass at the palm of the hand along the forearm direction was also measured to enhance the evaluation. This study found that the adapter and laser-measured transmissibility spectra were comparable with some systematic differences. While increasing the adapter mass reduced the resonant frequency at the measurement location, increasing the tightness of the adapter attachment increased the resonant frequency. However, the use of lightweight (≤15 g) adapters under medium attachment tightness did not change the basic trends of the transmissibility spectrum. The resonant features observed in the transmissibility spectra were also correlated with those observed in the apparent mass spectra. Because the local coordinate systems of the adapters may be significantly misaligned relative to the global coordinates of the vibration test systems, large errors were observed for the adapter-measured transmissibility in some individual orthogonal directions. This study, however, also demonstrated that the misalignment issue can be resolved by either using the total vibration transmissibility or by measuring the misalignment angles to correct the errors. Therefore, the adapter method is acceptable for understanding the basic characteristics of the vibration transmission in the human arms, and the adapter-measured data are acceptable for approximately modeling the system.
Eşme, A.; Sağdınç, S. G.
2017-11-01
In this study, the Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of 4-pyridazinecarboxylic acid (4PCA) in solid phase were recorded and analyzed. Quantum chemical calculations of the optimized molecular structure, energies, conformational, UV-Vis, nonlinear optical (NLO) and natural bond orbital (NBO) analysis, molecular surfaces, Mulliken charges, and vibrational studies for 4PCA were performed using the ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with 6-311++G(d,p) basis set. Obtained results on the geometric structure and vibrational frequencies are compared with observed data. The dimeric structure of 4PCA with DFT/B3LYP/6-311++G(d,p) level caused by the shifts of Osbnd H and Cdbnd O bands in the vibrational spectra of 4PCA were also studied. Moreover, the spectroscopic and theoretical results were compared with the corresponding properties for monomeric and dimeric structures of 4PCA. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies also confirm that charge transfer occurs within the molecule. NBO analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. The detailed vibrational assignments were performed with the HF and DFT calculations, and the potential energy distribution (PED) was obtained by the Vibrational Energy Distribution Analysis (VEDA4) program.
The NASA/industry Design Analysis Methods for Vibrations (DAMVIBS) program: A government overview
Kvaternik, Raymond G.
1993-01-01
NASA-Langley, under the Design Analysis Methods for Vibrations (DAMVIBS) Program, set out in 1984 to establish the technology base needed by the rotorcraft industry for developing an advanced finite-element-based dynamics design analysis capability for vibrations. Considerable work has been done by the industry participants in the program since that time. Because the DAMVIBS Program is being phased out, a government/industry assessment of the program has been made to identify those accomplishments and contributions which may be ascribed to the program. The purpose of this paper is to provide an overview of the program and its accomplishments and contributions from the perspective of the government sponsoring organization.
[A dual-wavelength spectroscopic method for the low chemical oxygen demand determination].
Jiang, Ran; Chai, Xin-sheng; Zhang, Cui; Tang, Hong-liang
2011-07-01
The present paper reports a dual wavelength spectroscopic method for the determination of chemical oxygen demand (COD) of low content samples, based on the absorption measurement at 440 and 560 nm. Since the absorptivities of Cr3+ at these two wavelengths are the same, a net absorption from dichromate ions can be determined by subtracting the absorption at 560 nm (only contributed by Cr3+) from the absorption at 440 nm The results showed that the detection limit of quantification is 8.6 mg x L(-1) and the relative standard deviations are in the 2%-15% range for the low COD standard samples (< or = 100 mg x L(-1)) in this proposed method. Further more, the method does not require calibration based on the standard samples. The present method is simple, reliable, and accurate; it is suitable for the application in a mass testing for low COD samples.
Vibration Method for Tracking the Resonant Mode and Impedance of a Microwave Cavity
Barmatz, M.; Iny, O.; Yiin, T.; Khan, I.
1995-01-01
A vibration technique his been developed to continuously maintain mode resonance and impedance much between a constant frequency magnetron source and resonant cavity. This method uses a vibrating metal rod to modulate the volume of the cavity in a manner equivalent to modulating an adjustable plunger. A similar vibrating metal rod attached to a stub tuner modulates the waveguide volume between the source and cavity. A phase sensitive detection scheme determines the optimum position of the adjustable plunger and stub turner during processing. The improved power transfer during the heating of a 99.8% pure alumina rod was demonstrated using this new technique. Temperature-time and reflected power-time heating curves are presented for the cases of no tracking, impedance tracker only, mode tracker only and simultaneous impedance and mode tracking. Controlled internal melting of an alumina rod near 2000 C using both tracking units was also demonstrated.
A method of real-time fault diagnosis for power transformers based on vibration analysis
Hong, Kaixing; Huang, Hai; Zhou, Jianping; Shen, Yimin; Li, Yujie
2015-11-01
In this paper, a novel probability-based classification model is proposed for real-time fault detection of power transformers. First, the transformer vibration principle is introduced, and two effective feature extraction techniques are presented. Next, the details of the classification model based on support vector machine (SVM) are shown. The model also includes a binary decision tree (BDT) which divides transformers into different classes according to health state. The trained model produces posterior probabilities of membership to each predefined class for a tested vibration sample. During the experiments, the vibrations of transformers under different conditions are acquired, and the corresponding feature vectors are used to train the SVM classifiers. The effectiveness of this model is illustrated experimentally on typical in-service transformers. The consistency between the results of the proposed model and the actual condition of the test transformers indicates that the model can be used as a reliable method for transformer fault detection.
Determining shear modulus of thin wood composite materials using a cantilever beam vibration method
Cheng Guan; Houjiang Zhang; John F. Hunt; Haicheng Yan
2016-01-01
Shear modulus (G) of thin wood composite materials is one of several important indicators that characterizes mechanical properties. However, there is not an easy method to obtain this value. This study presents the use of a newly developed cantilever beam free vibration test apparatus to detect in-plane G of thin wood composite...
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Fatih Şen
2017-05-01
Full Text Available In the present study, a combined experimental and computational study on molecular structure and spectroscopic characterization on the title compound has been reported. The crystal was synthesized and its molecular structure brought to light by X-ray single crystal structure determination. The spectroscopic properties of the compound were examined by FT-IR and NMR (1H and 13C techniques. FT-IR spectra of the target compound in solid state were observed in the region 4000–400 cm−1. The 1H and 13C NMR spectra were recorded in CDCl3 solution. The molecular geometries were those obtained from the X-ray structure determination optimized using the density functional theory (DFT/B3LYP method with the 6-31G(d, p and 6-31G+(d, p basis set in ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths, bond angles and torsion angles, vibrational assignments and chemical shifts of the title compound have been calculated theoretically and compared with those of experimental data. Besides, molecular electrostatic potential (MEP, frontier molecular orbitals (FMOs, Mulliken population analysis, Thermodynamic properties and non-linear optical (NLO properties of the title molecule were investigated by theoretical calculations.
Study of the vibration of bulkhead-stiffened cylindrical shells by laser-based methods
Zhu, Ninghui
The first part of this dissertation work deals with an experimental study of the vibration behavior of bulkhead stiffened cylindrical shells by using laser-based vibration measurement methods. Holographic interferometry and laser speckle photography are first demonstrated on revealing the dynamic behavior of a 22 ft long cylindrical shell. These methods are thereafter further explored to study the vibration characteristic of cylindrical shells with different stiffeners such as a full bulkhead or a partial bulkhead. Many experimentally obtained holograms and specklegrams reveal interesting features of the vibration of bulkhead stiffened cylindrical shells. The experimentally obtained results are compared with those obtained from a finite element model developed by General Dynamic Electric Boat Division, and the finite element model is generally validated. Mode localization theory is used to explain some interesting findings in experiments and the reason of some discrepancies between the finite element analysis and experiment results. The presence of irregularities in a weakly coupled structure such as a bulkhead-stiffened cylindrical shell is shown to be able to localize the modes of vibration and inhibit the propagation of vibration within the shell. A numerical simulation based on the finite element modal analysis indicates the validation of this explanation of the experimental findings. Thereafter, the eigensolutions of disordered, plate-stiffened cylindrical shell stiffened are derived by the use of receptance method. Numerical calculations are thereafter performed based upon this model and indeed reveal the exist of localized vibration in this kind of structure. This analytical study provides physical insights into the mode localization phenomenon in stiffened cylindrical shell type of structures from a more systematic manner. The conditions and the effect of mode localization on natural frequencies and mode shapes of cylindrical shell structure are also
Detailed spectroscopic analysis of SN 1987A: The distance to the LMC using the SEAM method
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Mitchell, Robert C.; Baron, E.; Branch, David; Hauschildt, Peter H.; Nugent, Peter E.; Lundqvist, Peter; Blinnikov, Sergei; Pun, Chun S.J.
2002-05-21
Supernova 1987A remains the most well-studied supernova to date. Observations produced excellent broad-band photometric and spectroscopic coverage over a wide wavelength range at all epochs. We model the observed spectra from Day 1 to Day 81 using a hydrodynamical model. We show that good agreement can be obtained at times up to about 60 days, if we allow for extended nickel mixing. Later than about 60 days the observed Balmer lines become stronger than our models can reproduce. We show that this is likely due to a more complicated distribution of gamma-rays than we allow for in our spherically symmetric calculations. We present synthetic light curves in UBVRIJHK and a synthetic bolometric light curve. Using this broad baseline of detailed spectroscopic models we find a distance modulus mu = 18.5 +/- 0.2 using the SEAM method of determining distances to supernovae. We find that the explosion time agrees with that of the neutrino burst and is constrained at 68 percent confidence to within +/- 0.9 days. We argue that the weak Balmer lines of our detailed model calculations casts doubt on the accuracy of the purely photometric EPM method. We also suggest that Type IIP supernovae will be most useful as distance indicators at early times due to a variety of effects.
Cheng Guan; Houjiang Zhang; Lujing Zhou; Xiping Wang
2015-01-01
A vibration testing method based on free vibration theory in a ââfreeâfreeâ support condition was investigated for evaluating the modulus of elasticity (MOE) of full-size wood composite panels (WCPs). Vibration experiments were conducted on three types of WCPs (medium density fibreboard, particleboard, and plywood) to determine the dynamic MOE of the panels. Static...
A Heterodyne-based Method for Measuring Object Movement Speed and Vibration Parameters
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M. A. Kostromin
2015-01-01
Full Text Available Now, in the industry and science, laser methods and tools are widely used to measure various parameters of objects and environment. Among them is distinguished the method of a heterodyne interferometry allowing real time measurements of fairly high accuracy. However, there is an essential shortcoming in this method. It is rather narrow range of measurements because a period of the wave-interference pattern is commensurable with the light wavelength. Therefore, for measurement of parameters of extended objects this work offers a method, which allows us to form the period wave-interference pattern commensurable with the object sizes using two channels of measurement, i.e. rough and exact, thereby providing a wide range and high accuracy of measurement. The article considers the offered method application to measure a movement speed and vibration parameters of the object and shows its advantage. It describes a structure of the heterodyne-based meter of the cross speed of object movement using the offered method where, as a result of the reflector cross movement, the phase of interfering beams is changed because the wave-interference pattern will be displaced with respect to the optoelectronic sensor slit. The paper defines efficiently working borders of this method for measuring object speed. It is found that to measure the amplitude of vibrations it is determined in this case by calculating the Bessel function transitions through zero. Thus, for disambiguation in determination of the amplitude size rather complicated equipment is demanded. It is shown that the offered method allows us to take absolute measurements of amplitude and frequency of vibrations along with simplified implementation. The calculations show that for the real speeds of the object movement this method, as compared to a known Doppler method, will have the higher sensitivity, which is easily regulated in a wide range by changing the frequency to the cross speeds of the movement
An experimental method for validating compressor valve vibration theory
Habing, R.A.; Peters, M.C.A.M.
2006-01-01
This paper presents an experimental method for validating traditional compressor valve theory for unsteady flow conditions. Traditional valve theory considers the flow force acting on the plate and the flow rate as quasi-steady variables. These variables are related via semi-empirical coefficients
Numerical analysis using state space method for vibration control of ...
African Journals Online (AJOL)
... on sagged bridges and car moving on road humps. The paper also presents the comparison of performance of both the dampers for the two cases. State space method has been employed for the numerical analysis of the study. It is found that the amplitude of displacements is reduced considerably by the employment of ...
Detailed Vibration Analysis of Pinion Gear with Time-Frequency Methods
Mosher, Marianne; Pryor, Anna H.; Lewicki, David G.
2003-01-01
In this paper, the authors show a detailed analysis of the vibration signal from the destructive testing of a spiral bevel gear and pinion pair containing seeded faults. The vibration signal is analyzed in the time domain, frequency domain and with four time-frequency transforms: the Short Time Frequency Transform (STFT), the Wigner-Ville Distribution with the Choi-Williams kernel (WV-CW), the Continuous Wavelet' Transform (CWT) and the Discrete Wavelet Transform (DWT). Vibration data of bevel gear tooth fatigue cracks, under a variety of operating load levels and damage conditions, are analyzed using these methods. A new metric for automatic anomaly detection is developed and can be produced from any systematic numerical representation of the vibration signals. This new metric reveals indications of gear damage with all of the time-frequency transforms, as well as time and frequency representations, on this data set. Analysis with the CWT detects changes in the signal at low torque levels not found with the other transforms. The WV-CW and CWT use considerably more resources than the STFT and the DWT. More testing of the new metric is needed to determine its value for automatic anomaly detection and to develop fault detection methods for the metric.
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Sun Yi-Hang
2017-01-01
Full Text Available In order to detect a mechanical type of structural failure of the circuit breaker, the characteristics of the circuit breaker mechanical vibration signal is analyzed in this paper. A combination of medium voltage circuit breaker based on empirical mode decomposition (EMD amount of energy and support vector machine (SVM theory vibration signal feature vector extraction and analysis of fault classification method is proposed. First, the vibration signal of the circuit breaker is decomposed by EMD, then intrinsic mode function (IMF is obtain. The major fault feature information intrinsic mode functions the amount of energy of the component is obtained by discrete sampling points and the amount of energy. Using the amount of energy of IMF component as a feature vector, the failure of the test sample signal as input feature vector into trained “BT-SVM” support vector machine classification mechanism for fault classification. The differences and fault type of vibration signals can be identified by this method through the experimental analysis.
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Badel, D.; Cocchi, G.; Oules, H. [Centre d' Etudes Scientifiques et Techniques d' Aquitaine (France). Centre d' Etudes Nucleaires
1969-07-01
The S.I.D.E.X. is a digital computer assisted facility for Data acquisition and Data processing. It is designed for sine wave or random environment tests, mechanical or acoustical vibrations, shock waves. The mathematical principles and the system configuration have been described in the CEA file nb R-3666. The present one describes the numerical methods and the programs available up to now. Some examples of results obtained are shown at the end. (authors) [French] Le systeme integre de depouillement pour l'experimentation S.I.D.E.X., a pour but d'effectuer les calibration, les acquisitions et les depouillements des essais aux vibrations sinusoidales ou aleatoires, mecaniques ou acoustiques et des essais de chocs. Les methodes mathematiques correspondantes et la configuration digitale employee ont ete decrites dans le rapport CEA nb CEA-R-3666. Le present rapport indique les methodes numeriques en vigueur et les programmes actuellement disponibles. Des exemples de resultats obtenus sont egalement presentes. (auteurs)
Mei, Chuh; Shen, Mo-How
1987-01-01
Multiple-mode nonlinear forced vibration of a beam was analyzed by the finite element method. Inplane (longitudinal) displacement and inertia (IDI) are considered in the formulation. By combining the finite element method and nonlinear theory, more realistic models of structural response are obtained more easily and faster.
Gourley, Paul L.; Gourley, Mark F.
1997-01-01
An apparatus and method for microscopic and spectroscopic analysis and processing of biological cells. The apparatus comprises a laser having an analysis region within the laser cavity for containing one or more biological cells to be analyzed. The presence of a cell within the analysis region in superposition with an activated portion of a gain medium of the laser acts to encode information about the cell upon the laser beam, the cell information being recoverable by an analysis means that preferably includes an array photodetector such as a CCD camera and a spectrometer. The apparatus and method may be used to analyze biomedical cells including blood cells and the like, and may include processing means for manipulating, sorting, or eradicating cells after analysis thereof.
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Shahid Ameen Samra
2011-05-01
Full Text Available The synthesis, as well as spectroscopic and thermochemical studies of a novel class of carbazole-4-phenylpyridine co-polymers are described. The synthesis was carried out by a simple and cheaper method compared to the lengthy methods usually adopted for the preparation of carbazole–pyridine copolymers which involve costly catalysts. Thus, two series of polymers were synthesized by a modified Chichibabin reaction, i.e., by the condensation of diacetylated N-alkylcarbazoles with 3-substituted benzaldehydes in the presence of ammonium acetate in refluxing acetic acid. All the polymers were characterized by FTIR, 1H NMR, 13C NMR, UV–vis spectroscopy, fluorimetry, TGA and DSC. The weight average molecular masses (Mw of the polymers were estimated by the laser light scattering (LLS technique.
Molchanov, A. M.; Bykov, L. V.; Yanyshev, D. S.
2017-05-01
The method has been developed to calculate infrared radiation of vibrational nonequilibrium gas based on k-distribution. A comparison of the data on the calculated nonequilibrium radiation with results of other authors and with experimental data has shown satisfactory agreement. It is shown that the results of calculation of radiation intensity using nonequilibrium and equilibrium methods significantly differ from each other. The discrepancy increases with increasing height (decreasing pressure) and can exceed an order of magnitude.
METHOD OF COMPENSATING LOADS FOR SHALLOW SHELLS. VIBRATION AND STABILITY PROBLEMS
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Tran Duc Chinh
2015-12-01
Full Text Available Based on the integral representation of the displacements functions through Green's functions, the author proposed a method to solve the system of differential equations of the given problem. The equations were solved approximately by reducing to algebraic equations by finite difference techniques in Samarsky scheme. Some examples are given for calculation of eigenvalues of shallow shell vibration problem, which are compared with results received by Onyashvili using Galerkin method.
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Ethiraj Thiruvengadam
2012-01-01
Full Text Available Aim: The main aim of this present investigation is to apply the hydrotropic solubilization phenomenon for spectroscopic analysis of poorly water-soluble drugs to avoid the use organic solvents which may be costlier, toxic to environment, volatile, and pollutant. Materials and Methods: A simple ultra violet spectroscopic method was used for the content analysis by diluting the drug cefixime with various hydrotropic agents. In this study, 20% solutions of sodium salicylate (SS, sodium citrate (SC, sodium acetate (SA, and sodium benzoate (SB were used as hydrotropes for the analysis of cefixime. Results and Discussion: The drug cefixime showed the linearity of 0.5-2 μg/mL in SS, 5-30 μg/mL in SC, 5-50 μg/mL in SA, and 0.05-0.30 μg/mL in SB solution. Then the proposed methods were validated with respect to accuracy and precision as per International Conference of Harmonization guidelines Q2 (R1, November 2005 (Validation of Analytical Procedures: Text and Methodology. The drug showed less limit of detection (LOD and limit of quantification (LOQ values (LOD = 0.0225471 μg/mL and LOQ 0.0683246 μg/mL to SB solution and it obeyed the Beer′s law at very low concentration range (0.05-0.30 μg/mL which proved that the drug has high sensitivity with SB solution. Conclusions: Finally, it was concluded that the all proposed methods were simple, cost-effective, safe to environment, rapid, reproducible, and highly sensitive with SB solution.
Mei, Chuh
1987-01-01
A finite element method is presented for the large amplitude vibrations of complex structures that can be modelled with beam and rectangular plate elements subjected to harmonic excitation. Both inplane deformation and inertia are considered in the formulation. Derivation of the harmonic force and nonlinear stiffness matrices for a beam and a rectangular plate element are presented. Solution procedures and convergence characteristics of the finite element method are described. Nonlinear response to uniform and concentrated harmonic loadings and improved nonlinear free vibration results are presented for beams and rectangular plates of various boundary conditions.
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Aboozar Heydari
2017-09-01
Full Text Available In this paper, the effects of nonlinear forces due to the electromagnetic field of bearing and the unbalancing force on nonlinear vibration behavior of a rotor is investigated. The rotor is modeled as a rigid body that is supported by two magnetic bearings with eight-polar structures. The governing dynamics equations of the system that are coupled nonlinear second order ordinary differential equations (ODEs are derived, and for solving these equations, the homotopy perturbation method (HPM is used. By applying HPM, the possibility of presenting a harmonic semi-analytical solution, is provided. In fact, with equality the coefficient of auxiliary parameter (p, the system of coupled nonlinear second order and non-homogenous differential equations are obtained so that consists of unbalancing effects. By considering some initial condition for displacement and velocity in the horizontal and vertical directions, free vibration analysis is done and next, the forced vibration analysis under the effect of harmonic forces also is investigated. Likewise, various parameters on the vibration behavior of rotor are studied. Changes in amplitude and response phase per excitation frequency are investigated. Results show that by increasing excitation frequency, the motion amplitude is also increases and by passing the critical speed, it decreases. Also it shows that the magnetic bearing system performance is in stable maintenance of rotor. The parameters affecting on vibration behavior, has been studied and by comparison the results with the other references, which have a good precision up to 2nd order of embedding parameter, it implies the accuracy of this method in current research.
Vibration analysis of hydropower house based on fluid-structure coupling numerical method
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Shu-he Wei
2010-03-01
Full Text Available By using the shear stress transport (SST model to predict the effect of random flow motion in a fluid zone, and using the Newmark method to solve the oscillation equations in a solid zone, a coupling model of the powerhouse and its tube water was developed. The effects of fluid-structure interaction are considered through the kinematic and dynamic conditions applied to the fluid-structure interfaces (FSI. Numerical simulation of turbulent flow through the whole flow passage of the powerhouse and concrete structure vibration analysis in the time domain were carried out with the model. Considering the effect of coupling the turbulence and the powerhouse structure, the time history response of both turbulent flows through the whole flow passage and powerhouse structure vibration were generated. Concrete structure vibration analysis shows that the displacement, velocity, and acceleration of the dynamo floor respond dramatically to pressure fluctuations in the flow passage. Furthermore, the spectrum analysis suggests that pressure fluctuation originating from the static and dynamic disturbances of hydraulic turbine blades in the flow passage is one of the most important vibration sources.
Vibration-Based Method Developed to Detect Cracks in Rotors During Acceleration Through Resonance
Sawicki, Jerzy T.; Baaklini, George Y.; Gyekenyesi, Andrew L.
2004-01-01
In recent years, there has been an increasing interest in developing rotating machinery shaft crack-detection methodologies and online techniques. Shaft crack problems present a significant safety and loss hazard in nearly every application of modern turbomachinery. In many cases, the rotors of modern machines are rapidly accelerated from rest to operating speed, to reduce the excessive vibrations at the critical speeds. The vibration monitoring during startup or shutdown has been receiving growing attention (ref. 1), especially for machines such as aircraft engines, which are subjected to frequent starts and stops, as well as high speeds and acceleration rates. It has been recognized that the presence of angular acceleration strongly affects the rotor's maximum response to unbalance and the speed at which it occurs. Unfortunately, conventional nondestructive evaluation (NDE) methods have unacceptable limits in terms of their application for online crack detection. Some of these techniques are time consuming and inconvenient for turbomachinery service testing. Almost all of these techniques require that the vicinity of the damage be known in advance, and they can provide only local information, with no indication of the structural strength at a component or system level. In addition, the effectiveness of these experimental techniques is affected by the high measurement noise levels existing in complex turbomachine structures. Therefore, the use of vibration monitoring along with vibration analysis has been receiving increasing attention.
Errors in the estimation method for the rejection of vibrations in adaptive optics systems
Kania, Dariusz
2017-06-01
In recent years the problem of the mechanical vibrations impact in adaptive optics (AO) systems has been renewed. These signals are damped sinusoidal signals and have deleterious effect on the system. One of software solutions to reject the vibrations is an adaptive method called AVC (Adaptive Vibration Cancellation) where the procedure has three steps: estimation of perturbation parameters, estimation of the frequency response of the plant, update the reference signal to reject/minimalize the vibration. In the first step a very important problem is the estimation method. A very accurate and fast (below 10 ms) estimation method of these three parameters has been presented in several publications in recent years. The method is based on using the spectrum interpolation and MSD time windows and it can be used to estimate multifrequency signals. In this paper the estimation method is used in the AVC method to increase the system performance. There are several parameters that affect the accuracy of obtained results, e.g. CiR - number of signal periods in a measurement window, N - number of samples in the FFT procedure, H - time window order, SNR, b - number of ADC bits, γ - damping ratio of the tested signal. Systematic errors increase when N, CiR, H decrease and when γ increases. The value for systematic error is approximately 10^-10 Hz/Hz for N = 2048 and CiR = 0.1. This paper presents equations that can used to estimate maximum systematic errors for given values of H, CiR and N before the start of the estimation process.
Removing damped sinusoidal vibrations in adaptive optics systems using a DFT-based estimation method
Kania, Dariusz
2017-06-01
The problem of a vibrations rejection in adaptive optics systems is still present in publications. These undesirable signals emerge because of shaking the system structure, the tracking process, etc., and they usually are damped sinusoidal signals. There are some mechanical solutions to reduce the signals but they are not very effective. One of software solutions are very popular adaptive methods. An AVC (Adaptive Vibration Cancellation) method has been presented and developed in recent years. The method is based on the estimation of three vibrations parameters and values of frequency, amplitude and phase are essential to produce and adjust a proper signal to reduce or eliminate vibrations signals. This paper presents a fast (below 10 ms) and accurate estimation method of frequency, amplitude and phase of a multifrequency signal that can be used in the AVC method to increase the AO system performance. The method accuracy depends on several parameters: CiR - number of signal periods in a measurement window, N - number of samples in the FFT procedure, H - time window order, SNR, THD, b - number of A/D converter bits in a real time system, γ - the damping ratio of the tested signal, φ - the phase of the tested signal. Systematic errors increase when N, CiR, H decrease and when γ increases. The value of systematic error for γ = 0.1%, CiR = 1.1 and N = 32 is approximately 10^-4 Hz/Hz. This paper focuses on systematic errors of and effect of the signal phase and values of γ on the results.
Energy Technology Data Exchange (ETDEWEB)
Shiohata, K.; Nemoto, K.; Nagawa, Y.; Sakamoto, S.; Kobayashi, T.; Ito, M.; Koharagi, H. [Hitachi, Ltd, Tokyo (Japan)
1998-11-01
In this analysis method, electromagnetic force calculated by 2-dimensional analysis is transformed into external force for 3-dimensional structural-vibration analysis. And a modeling procedure for a vibrating structure is developed. Further, a space-modal-resonance criteria which relates electromagnetic force to structural-vibration or noise is introduced. In the structural-vibration analysis, the finite element method is used; and in the noise analysis, the boundary element method is used. Finally, vibration and noise of an induction motor are calculated using this criteria. Consequently, high-accuracy modeling is achieved and noise the calculated by the simulation almost coincides with that obtained by experiments. And it is clarified that the-space-modal resonance criteria is effective in numerical simulation. 11 refs., 9 figs., 3 tabs.
Shah, R D; Nafie, L A
2001-11-01
Analytical support, such as methods development, along with identification and characterization of intermediates and impurities, are critical in the development of a chemical process. The preparation of a drug substance requires the development of analytical methods for monitoring reactions and identifying impurities. Methods development for a chiral drug molecule is more difficult as the method must be capable of monitoring the overall reaction as well as possible racemization of starting materials and products. Chiral methods are often required to monitor the reaction steps of a synthesis, however, the development of enantiomeric purity methods are time-consuming and expensive. The use of chiroptical detectors, such as circular dichroism (CD), optical rotation (OR) and vibrational circular dichroism (VCD), can help to reduce or eliminate the need to develop chiral monitoring methods and also to predict absolute configuration. Recently, VCD has shown remarkable success with the latter and currently holds the most promise as a general, direct method that can be used as an alternative to X-ray crystallography. Each of the mentioned techniques can help analytical chemists to reduce the time associated with traditional enantiomeric purity methods development and to determine absolute configuration. This review will discuss the scope and limitations of these techniques for the rapid and routine determination of both enantiomeric excess and absolute configuration.
Huang, Chi-Hung; Chen, Yi-Yu
2006-02-01
The transverse vibration of piezoceramic rectangular thin plates is investigated theoretically and experimentally using the Ritz's method incorporated with the defined equivalent constants. The equivalent constants are derived by comparing the characteristic equations of transverse resonant frequencies between isotropic and piezoceramic disks. By replacing the Poisson's ratio and flexural rigidity with the equivalent constants, the well-known Ritz's method can be used to investigate the transverse vibration of piezoceramic rectangular plates. Two different types of boundary conditions-clamped-free-free-free (CFFF) and clamped-free-clamped-free (CFCF)-are analyzed in this paper. For the experimental measurement, two optical techniques-amplitude-fluctuation electronic speckle pattern interferometry (AF-ESPI) and laser Doppler vibrometer (LDV)-are used to validate the analytical results. Both the transverse vibration modes and resonant frequencies of piezoceramic rectangular plates are obtained by the AF-ESPI method. Numerical calculations using the finite-element method (FEM) are performed, and the results are compared with the theoretical analysis and experimental measurements. Excellent agreements are obtained for results of both resonant frequencies and mode shapes. According to the theoretical calculations with different equivalent Poisson's ratios, resonant frequency variations versus aspect ratios ranging from 0.1 to 10 also are discussed for the first several modes in the work.
Computing vibrational energy levels of CH4 with a Smolyak collocation method
Avila, Gustavo; Carrington, Tucker
2017-10-01
In this paper, we demonstrate that it is possible to apply collocation to compute vibrational energy levels of a five-atom molecule using an exact kinetic energy operator (with cross terms and coordinate-dependent coefficients). This is made possible by using (1) a pruned basis of products of univariate functions; (2) a Smolyak grid made from nested sequences of grids for each coordinate; (3) a collocation method that obviates the need to solve a generalized eigenvalue problem; (4) an efficient sequential transformation between the (nondirect product) grid and the (nondirect product) basis representations; and (5) hierarchical univariate functions that make it possible to avoid storing large intermediate vectors. The accuracy of the method is confirmed by computing 500 vibrational energy levels of methane.
Method to characterize the vibrational response of a beetle type scanning tunneling microscope
Energy Technology Data Exchange (ETDEWEB)
Behler, S.; Rose, M.K.; Ogletree, D.F.; Salmeron, M. [Materials Sciences Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, California 94720 (United States)
1997-01-01
We describe a method for analyzing the external vibrations and intrinsic mechanical resonances affecting scanning probe microscopes by using the microscope as an accelerometer. We show that clear correlations can be established between the frequencies of mechanical vibrational modes and the frequencies of peaks in the tunnel current noise power spectrum. When this method is applied to our {open_quotes}beetle{close_quotes} type scanning tunneling microscope (STM), we find unexpected low frequency {open_quotes}rattling resonances{close_quotes} in the 500{endash}1700 Hz range that depend on the exact lateral position of the STM, in addition to the expected mechanical resonances of the STM above 4 kHz which are in good agreement with theoretical estimates. We believe that these rattling resonances may be a general problem for scanning probe microscopes that use some type of kinetic motion for coarse positioning. {copyright} {ital 1997 American Institute of Physics.}
Alternative Therapeutic Method for Type Two Diabetes: Whole Body Vibration Therapy: A Mini-Review
Erika L Simmerman; Xu Qin; Henrik O Berdel; Mozaffari, Mahmood S.; Babak Baban; Jack C Yu
2016-01-01
Context As the prevalence of obesity and diabetes continues to increase there is a need for new interventions to control this epidemic. Multiple alternative treatment methods exist for type 2 diabetes mellitus such as acupuncture, bariatric surgery, yoga, aromatherapy, herbal remedies, etc. Whole Body Vibration is a relatively new area of interest recently utilized as an adjunctive therapy in type 2 diabetes mellitus, representing a potentially new and novel treatment for type 2 diabetes mell...
Active vibration control using state space LQG and internal model control methods
DEFF Research Database (Denmark)
Mørkholt, Jakob; Elliott, S.J.
1998-01-01
Two ways of designing discrete time robust H2-controllers for feedback broadband active vibration control are compared through computer simulations. The methods are based on different models of disturbance and plant transfer functions, but yield controllers with identical properties. Two simple...... ways of introducing robustness into the H2-design are compared, and finally an efficient way of designing a practical IIR-controller is proposed....
Vibration and Buckling Analysis of Moderately Thick Plates using Natural Element Method
Mohammad Etemadi; Fakhri Etemadi; Tayeb Pourreza
2015-01-01
Using natural element method (NEM), the buckling and the free vibration behaviors of moderate thick plates is studied here. The basis of NEM is natural neighbors and Voronoi cells concepts. The shape functions of nodes located in the domain is equal to the proportion of common natural neighbors area divided by area that related by each Voronoi cells. First step in analyzing the moderate thick plates is identification boundaries. This is done by nodes scattering on problem do...
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H. Vershina
2012-01-01
Full Text Available The paper presents investigations of processes pertaining to surface charge accumulation and running of fluoropolymer-4 products using vibrating capacitor method. Modification of a measurement technique allowing to register distribution of dielectric surface potential without disturbance of the surface charged state has been described in the paper. The paper contains graphics of spatial distribution of surface potential of fluoropolymer-4 products after various treatments. The paper reveals that thermal treatment (tempering reduces static characteristics of fluoropolymer-4.
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Lin Cheng
2015-01-01
Full Text Available The ambient vibration testing (AVT measurement of concrete dams on full-scale can show the practical dynamic properties of structure in the operation state. For most current researches, the AVT data is generally analyzed to identify the structural vibration characteristics, that is, modal parameters. The identified modal parameters, which can provide the global damage information or the damage location information of structure, can be used as the basis of structure health monitoring. Therefore, in this paper, the health monitoring method of concrete dams based on the AVT is studied. The kernel principle analysis (KPCA based method is adopted to eliminate the effect of environmental variables and monitor the health of dam under varying environments. By taking full advantage of the AVT data obtained from vibration observation system of dam, the identification capabilities and the warning capabilities of structural damage can be improved. With the simulated AVT data of the numerical model of a concrete gravity dam and the measured AVT data of a practical engineering, the performance of the dam health monitoring method proposed in this paper is verified.
Multiple-mode nonlinear free and forced vibrations of beams using finite element method
Mei, Chuh; Decha-Umphai, Kamolphan
1987-01-01
Multiple-mode nonlinear free and forced vibration of a beam is analyzed by the finite element method. The geometric nonlinearity is investigated. Inplane displacement and inertia (IDI) are also considered in the formulation. Harmonic force matrix is derived and explained. Nonlinear free vibration can be simply treated as a special case of the general forced vibration by setting the harmonic force matrix equal to zero. The effect of the higher modes is more pronouced for the clamped supported beam than the simply supported one. Beams without IDI yield more effect of the higher modes than the one with IDI. The effects of IDI are to reduce nonlinearity. For beams with end supports restrained from axial movement (immovable cases), only the hardening type nonlinearity is observed. However, beams of small slenderness ratio (L/R = 20) with movable end supports, the softening type nonlinearity is found. The concentrated force case yields a more severe response than the uniformly distributed force case. Finite element results are in good agreement with the solution of simple elliptic response, harmonic balance method, and Runge-Kutte method and experiment.
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A.M. Yu
2012-01-01
Full Text Available Free vibration equations for non-cylindrical (conical, barrel, and hyperboloidal types helical springs with noncircular cross-sections, which consist of 14 first-order ordinary differential equations with variable coefficients, are theoretically derived using spatially curved beam theory. In the formulation, the warping effect upon natural frequencies and vibrating mode shapes is first studied in addition to including the rotary inertia, the shear and axial deformation influences. The natural frequencies of the springs are determined by the use of improved Riccati transfer matrix method. The element transfer matrix used in the solution is calculated using the Scaling and Squaring method and Pad'e approximations. Three examples are presented for three types of springs with different cross-sectional shapes under clamped-clamped boundary condition. The accuracy of the proposed method has been compared with the FEM results using three-dimensional solid elements (Solid 45 in ANSYS code. Numerical results reveal that the warping effect is more pronounced in the case of non-cylindrical helical springs than that of cylindrical helical springs, which should be taken into consideration in the free vibration analysis of such springs.
Prabavathi, N; Nilufer, A; Krishnakumar, V
2013-10-01
The FTIR and FT-Raman spectra of Isoxanthopterin have been recorded in the region 4000-450 and 4000-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of Isoxanthopterin were obtained by the density functional theory (DFT) using 6-311++G(d,p) basis set. The harmonic vibrational frequencies were scaled and compared with experimental values. The observed and the calculated frequencies are found to be in good agreement. The (1)H and (13)C nuclear magnetic resonance chemical shifts of the molecule were also calculated using the gauge independent atomic orbital (GIAO) method. The UV-visible spectrum was also recorded and compared with the theoretical values. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The first order hyperpolarizability (β0), related properties (β, α0 and Δα) and the Mulliken charges of the molecule were also computed using DFT calculations. 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 orbitals and second order delocalization energies (E2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. Information about the charge density distribution of the molecule and its chemical reactivity has been obtained by mapping molecular electrostatic potential surface. In addition, the non-linear optical properties were discussed from the dipole moment values and excitation wavelength in the UV-visible region. Copyright © 2013 Elsevier B.V. All rights reserved.
Fiducialization of the small-aperture quadrupoles based on the vibrating wire method
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Wang, Baichuan, E-mail: wangbaichuan@nint.ac.cn [State Key Laboratory of Intense Pulsed Radiation Simulation and Effect (Northwest Institute of Nuclear Technology), Xi' an 710024 (China); Tsinghua University, Beijing 100084 (China); Zheng, Shuxin, E-mail: zhengsx@tsinghua.edu.cn [Tsinghua University, Beijing 100084 (China); Wu, Lin; Du, Changtong; Xing, Qingzi [Tsinghua University, Beijing 100084 (China); Wang, Zhongming; Qiu, Mengtong [State Key Laboratory of Intense Pulsed Radiation Simulation and Effect (Northwest Institute of Nuclear Technology), Xi' an 710024 (China); Wang, Xuewu [Tsinghua University, Beijing 100084 (China)
2016-03-11
A fiducialization method based on vibrating wire is described dedicated to the problem of locating the magnetic center relative to external fiducials for the small-aperture quadrupoles. The advantage of this method is that the measurement of the wire position, which may be the main error source, is no longer needed. The position of the magnetic center can be directly obtained by measuring the position shift of the magnet fiducials. This method has been validated on small Permanent Magnet Quadrupoles (PMQs). Experiments have confirmed its feasibility of measuring PMQs with good repeatability of about 10 μm, and shown its high sensitivity as well as convenience.
Wang, H. P.; Guan, Y. C.; Zheng, H. Y.
2017-12-01
Rough surface features induced by laser irradiation have been a challenging for the fabrication of micro/nano scale features. In this work, we propose hybrid ultrasonic vibration polishing method to improve surface quality of microcraters produced by femtosecond laser irradiation on cemented carbide. The laser caused rough surfaces are significantly smoothened after ultrasonic vibration polishing due to the strong collision effect of diamond particles on the surfaces. 3D morphology, SEM and AFM analysis has been conducted to characterize surface morphology and topography. Results indicate that the minimal surface roughness of Ra 7.60 nm has been achieved on the polished surfaces. The fabrication of microcraters with smooth surfaces is applicable to molding process for mass production of micro-optical components.
Directory of Open Access Journals (Sweden)
Susilo Widyanto
2010-10-01
Full Text Available The research of deposition process is the first step in development process of multi materials selective laser sintering. The deposition process enables to settle multi materials powder in horizontal formation on one layer. In this research we use low frequency (70 - 200Hz to vibrate a hopper nozzle in which powder is settled. The research method consists of two steps, the first step is to determine flow-ability parameters and the second is to join flow ability parameter with other parameters such that the line width can be controlled. The results show that the line width depends on uniformity of particle size, particle size, frequency of vibration, deposition gap, particle shape and feed-rate of hopper-nozzle.
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R. Rabenstein
2004-06-01
Full Text Available The functional transformation method (FTM is a well-established mathematical method for accurate simulations of multidimensional physical systems from various fields of science, including optics, heat and mass transfer, electrical engineering, and acoustics. This paper applies the FTM to real-time simulations of transversal vibrating strings. First, a physical model of a transversal vibrating lossy and dispersive string is derived. Afterwards, this model is solved with the FTM for two cases: the ideally linearly vibrating string and the string interacting nonlinearly with the frets. It is shown that accurate and stable simulations can be achieved with the discretization of the continuous solution at audio rate. Both simulations can also be performed with a multirate approach with only minor degradations of the simulation accuracy but with preservation of stability. This saves almost 80% of the computational cost for the simulation of a six-string guitar and therefore it is in the range of the computational cost for digital waveguide simulations.
The GDQ Method of Thermal Vibration Laminated Shell with Actuating Magnetostrictive Layers
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C.C. Hong
2017-06-01
Full Text Available The research of laminated magnetostrictive shell under thermal vibration was computed by using the generalized differential quadrature (GDQ method. In the thermoelastic stress-strain equations that contain the terms linear temperature rise and the magnetostrictive material with velocity feedback control. The dynamic equilibrium differential equations with displacements were normalized and discretized into the dynamic discretized equations by the GDQ method. Two edges of laminated shell with clamped boundary conditions were considered. The values of interlaminar thermal stresses and center displacement of shell with and without velocity feedback control were calculated, respectively. The purpose of this research is to compute the time responses of displacement and stresses in the laminated magnetostrictive shell subjected to thermal vibration with suitable controlled gain values. The numerical GDQ results of displacement and stresses are also obtained and investigated. With velocity feedback and suitable control gain values are found to reduce the amplitude of displacement and stresses into a smaller value. The higher values of temperature get the higher amplitude of displacement and stresses. The GDQ results of actuating magnetostrictive shells can be applied in the field of morphing aircraft (adaptive structures and smart materials to reduce and suppress the vibration when under aero-thermal flutter.
Approximate natural vibration analysis of rectangular plates with openings using assumed mode method
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Dae Seung Cho
2013-09-01
Full Text Available Natural vibration analysis of plates with openings of different shape represents an important issue in naval architecture and ocean engineering applications. In this paper, a procedure for vibration analysis of plates with openings and arbitrary edge constraints is presented. It is based on the assumed mode method, where natural frequencies and modes are determined by solving an eigenvalue problem of a multi-degree-of-freedom system matrix equation derived by using Lagrange's equations of motion. The presented solution represents an extension of a procedure for natural vibration analysis of rectangular plates without openings, which has been recently presented in the literature. The effect of an opening is taken into account in an intuitive way, i.e. by subtracting its energy from the total plate energy without opening. Illustrative numerical examples include dynamic analysis of rectangular plates with rectangular, elliptic, circular as well as oval openings with various plate thicknesses and different combinations of boundary conditions. The results are compared with those obtained by the finite element method (FEM as well as those available in the relevant literature, and very good agreement is achieved.
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Wang Qin, E-mail: wqing07@lzu.c [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Zhang Yaheng, E-mail: zhangyah04@lzu.c [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Sun Huijun, E-mail: sun.hui.jun-04@163.co [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Chen Hongli, E-mail: hlchen@lzu.edu.c [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Chen Xingguo, E-mail: chenxg@lzu.edu.c [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China)
2011-02-15
Study of the interaction between butyl p-hydroxybenzoate (butoben) and human serum albumin (HSA) has been performed by molecular modeling and multi-spectroscopic method. The interaction mechanism was predicted through molecular modeling first, then the binding parameters were confirmed using a series of spectroscopic methods, including fluorescence spectroscopy, UV-visible absorbance spectroscopy, circular dichroism (CD) spectroscopy and Fourier transform infrared (FT-IR) spectroscopy. The thermodynamic parameters of the reaction, standard enthalpy {Delta}H{sup 0} and entropy {Delta}S{sup 0}, have been calculated to be -29.52 kJ mol{sup -1} and -24.23 J mol{sup -1} K{sup -1}, respectively, according to the Van't Hoff equation, which suggests the van der Waals force and hydrogen bonds are the predominant intermolecular forces in stabilizing the butoben-HSA complex. Results obtained by spectroscopic methods are consistent with that of the molecular modeling study. In addition, alteration of secondary structure of HSA in the presence of butoben was evaluated using the data obtained from UV-visible absorbance, CD and FT-IR spectroscopies. - Research highlights: The interaction between butyl p-hydroxybenzoate with HSA has been investigated for the first time. Molecular modeling study can provide theoretical direction for experimental design. Multi-spectroscopic method can provide the binding parameters and thermodynamic parameters. These results are important for food safety and human health when using parabens as a preservative.
Infrared spectroscopy and spectroscopic imaging in forensic science.
Ewing, Andrew V; Kazarian, Sergei G
2017-01-16
Infrared spectroscopy and spectroscopic imaging, are robust, label free and inherently non-destructive methods with a high chemical specificity and sensitivity that are frequently employed in forensic science research and practices. This review aims to discuss the applications and recent developments of these methodologies in this field. Furthermore, the use of recently emerged Fourier transform infrared (FT-IR) spectroscopic imaging in transmission, external reflection and Attenuated Total Reflection (ATR) modes are summarised with relevance and potential for forensic science applications. This spectroscopic imaging approach provides the opportunity to obtain the chemical composition of fingermarks and information about possible contaminants deposited at a crime scene. Research that demonstrates the great potential of these techniques for analysis of fingerprint residues, explosive materials and counterfeit drugs will be reviewed. The implications of this research for the examination of different materials are considered, along with an outlook of possible future research avenues for the application of vibrational spectroscopic methods to the analysis of forensic samples.
An Accurate Integral Method for Vibration Signal Based on Feature Information Extraction
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Yong Zhu
2015-01-01
Full Text Available After summarizing the advantages and disadvantages of current integral methods, a novel vibration signal integral method based on feature information extraction was proposed. This method took full advantage of the self-adaptive filter characteristic and waveform correction feature of ensemble empirical mode decomposition in dealing with nonlinear and nonstationary signals. This research merged the superiorities of kurtosis, mean square error, energy, and singular value decomposition on signal feature extraction. The values of the four indexes aforementioned were combined into a feature vector. Then, the connotative characteristic components in vibration signal were accurately extracted by Euclidean distance search, and the desired integral signals were precisely reconstructed. With this method, the interference problem of invalid signal such as trend item and noise which plague traditional methods is commendably solved. The great cumulative error from the traditional time-domain integral is effectively overcome. Moreover, the large low-frequency error from the traditional frequency-domain integral is successfully avoided. Comparing with the traditional integral methods, this method is outstanding at removing noise and retaining useful feature information and shows higher accuracy and superiority.
Yu, Y. H.; Liu, D.; Yang, X. F.; Si, J.
2017-08-01
To analyse the flow characteristics of leakage as well as the mechanism of selfexcited vibration in valves, the method of characteristics was used to assess the effect of flexible valve leakage on the self-excited vibration in water-supply pump system. Piezometric head in upstream of the valve as a function of time was obtained. Two comparative schemes were proposed to simulate the process of self-excited vibration by changing the length, the material of the pipeline and the leakage of valves in the above pump system. It is shown that the length and material of the pipe significantly affect the amplitude and cycle of self-excited vibration as well as the increasing rate of the vibration amplitude. In addition, the leakage of the valve has little influence on the amplitude and cycle of self-excited vibration, but has a significant effect on the increasing rate of vibration amplitude. A pipe explosion accident may occur without the inhibiting of self-excited vibration.
National Research Council Canada - National Science Library
Zeng, Zhiping; Zhu, Kunteng; He, Xianfeng; Xu, Wentao; Chen, Lingkun; Lou, Ping
2015-01-01
This paper investigates the random vibration and the dynamic reliability of operation stability of train moving over slab track on bridge under track irregularities and earthquakes by the pseudoexcitation method (PEM...
A comparison of several methods for the calculation of vibration mode shape derivatives
Sutter, T. R.; Camarda, C. J.; Walsh, J. L.; Adelman, H. M.
1986-01-01
Four methods for the calculation of derivatives of vibration mode shapes (eigenvectors) with respect to design parameters are reviewed and compared. These methods (finite difference method, Nelson's method, modal method and a modified modal method) are implemented in a general-purpose commercial finite element program and applied to a cantilever beam and a stiffened cylinder with a cutout. A beam tip mass, a beam root height and specific dimensions of the cylinder model comprise the design variables. Data are presented showing the amount of central processor time used to compute the first four eigenvector derivatives for each example problem; errors and rapidity of convergence of the approximate derivative to the exact derivative are taken into account. Nelson's method proved to be most reliable and efficient.
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N. D. Anh
Full Text Available Abstract In this paper, the Equivalent Linearization Method (ELM with a weighted averaging, which is proposed by Anh (Anh, 2015, is applied to analyze some vibrating systems with nonlinearities. The strongly nonlinear Duffing oscillator with third, fifth, and seventh powers of the amplitude, the other strongly nonlinear oscillators and the cubic Duffing with discontinuity are considered. The results obtained via this method are compared with the ones achieved by the Min-Max Approach (MMA, the Modified Lindstedt - Poincare Method (MLPM, the Parameter - Expansion Method (PEM, the Homotopy Perturbation Method (HPM and 4th order Runge-Kutta method. The obtained results demonstrate that this method is very convenient for solving nonlinear equations and also can be successfully exerted to a lot of practical engineering and physical problems.
Vibrational properties of TaW alloy using modified embedded atom method potential
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Chand, Manesh, E-mail: maneshchand@gmail.com; Uniyal, Shweta; Joshi, Subodh; Semalty, P. D., E-mail: semalty@rediffmail.com [Department of Physics, H.N.B. Garhwal University Campus, Badshahi Thaul, Tehri Garhwal – 249 199 (India)
2016-05-06
Force-constants up to second neighbours of pure transition metal Ta and TaW alloy are determined using the modified embedded atom method (MEAM) potential. The obtained force-constants are used to calculate the phonon dispersion of pure Ta and TaW alloy. As a further application of MEAM potential, the force-constants are used to calculate the local vibrational density of states and mean square thermal displacements of pure Ta and W impurity atoms with Green’s function method. The calculated results are found to be in agreement with the experimental measurements.
Theory of vibration protection
Karnovsky, Igor A
2016-01-01
This text is an advancement of the theory of vibration protection of mechanical systems with lumped and distributed parameters. The book offers various concepts and methods of solving vibration protection problems, discusses the advantages and disadvantages of different methods, and the fields of their effective applications. Fundamental approaches of vibration protection, which are considered in this book, are the passive, parametric and optimal active vibration protection. The passive vibration protection is based on vibration isolation, vibration damping and dynamic absorbers. Parametric vibration protection theory is based on the Shchipanov-Luzin invariance principle. Optimal active vibration protection theory is based on the Pontryagin principle and the Krein moment method. The book also contains special topics such as suppression of vibrations at the source of their occurrence and the harmful influence of vibrations on humans. Numerous examples, which illustrate the theoretical ideas of each chapter, ar...
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Maziar Janghorban
Full Text Available Static and free vibration analysis of carbon nano wires with rectangular cross section based on Timoshenko beam theory is studied in this research. Differential quadrature method (DQM is employed to solve the governing equations. From the knowledge of author, it is the first time that free vibration of nano wires is investigated. It is also the first time that differential quadrature method is used for bending analysis of nano wires.
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Ebrahimi, Farzad; Ghadiri, Majid; Salari, Erfan; Shaghaghi, Gholam Reza [Imam Khomeini International University, Qazvin (Iran, Islamic Republic of); Hoseini, Seied Amir Hosein [University of Zanjan, Zanjan (Iran, Islamic Republic of)
2015-03-15
In this study, the applicability of differential transformation method (DTM) in investigations on vibrational characteristics of functionally graded (FG) size-dependent nanobeams is examined. The material properties of FG nanobeam vary over the thickness based on the power law. The nonlocal Eringen theory, which takes into account the effect of small size, enables the present model to be effective in the analysis and design of nanosensors and nanoactuators. Governing equations are derived through Hamilton's principle. The obtained results exactly match the results of the presented Navier-based analytical solution as well as those available in literature. The DTM is also demonstrated to have high precision and computational efficiency in the vibration analysis of FG nanobeams. The detailed mathematical derivations are presented and numerical investigations performed with emphasis placed on investigating the effects of several parameters, such as small scale effects, volume fraction index, mode number, and thickness ratio on the normalized natural frequencies of the FG nanobeams. The study also shows explicitly that vibrations of FG nanobeams are significantly influenced by these effects. Numerical results are presented to serve as benchmarks for future analyses of FG nanobeams.
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Jiaqian Li
2015-12-01
Full Text Available The longitudinal vibration band gaps in periodic (n, 0–(2n, 0 single-walled carbon nanotube(SWCNT intramolecular junctions(IMJs are investigated based on the finite element calculation. The frequency ranges of band gaps in frequency response functions(FRF simulated by finite element method (FEM show good agreement with those in band structure obtained by simple spring-mass model. Moreover, a comprehensive parametric study is also conducted to highlight the influences of the geometrical parameters such as the size of unit cell, component ratios of the IMJs and diameters of the CNT segments as well as geometric imperfections on the first band gap. The results show that the frequency ranges and the bandwidth of the gap strongly depend on the geometrical parameters. Furthermore, the influences of geometrical parameters on gaps are nuanced in IMJs with different topological defects. The existence of vibration band gaps in periodic IMJs lends a new insight into the development of CNT-based nano-devices in application of vibration isolation.
A synergistic method for vibration suppression of an elevator mechatronic system
Knezevic, Bojan Z.; Blanusa, Branko; Marcetic, Darko P.
2017-10-01
Modern elevators are complex mechatronic systems which have to satisfy high performance in precision, safety and ride comfort. Each elevator mechatronic system (EMS) contains a mechanical subsystem which is characterized by its resonant frequency. In order to achieve high performance of the whole system, the control part of the EMS inevitably excites resonant circuits causing the occurrence of vibration. This paper proposes a synergistic solution based on the jerk control and the upgrade of the speed controller with a band-stop filter to restore lost ride comfort and speed control caused by vibration. The band-stop filter eliminates the resonant component from the speed controller spectra and jerk control provides operating of the speed controller in a linear mode as well as increased ride comfort. The original method for band-stop filter tuning based on Goertzel algorithm and Kiefer search algorithm is proposed in this paper. In order to generate the speed reference trajectory which can be defined by different shapes and amplitudes of jerk, a unique generalized model is proposed. The proposed algorithm is integrated in the power drive control algorithm and implemented on the digital signal processor. Through experimental verifications on a scale down prototype of the EMS it has been verified that only synergistic effect of controlling jerk and filtrating the reference torque can completely eliminate vibrations.
Life Cycle Cost Evaluation of Noise and Vibration Control Methods at Urban Railway Turnouts
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Rodrigo Tavares de Freitas
2016-12-01
Full Text Available A focus of the railway industry over the past decades has been to research, find and develop methods to mitigate noise and vibration resulting from wheel/rail contact along track infrastructure. This resulted in a wide range of abatement measures that are available for today’s engineers. The suitability of each method must be analysed through budget and timeframe limitations, which includes building, maintenance and inspection costs and time allocation, while also aiming at delivering other benefits, such as environmental impact and durability of infrastructure. There are several situations that need noise and vibration mitigation methods, but each design allocates different priorities on a case-by-case basis. Traditionally, the disturbance caused by railways to the community are generated by wheel/rail contact sound radiation that is expressed in different ways, depending on the movement of the rolling stock and track alignment, such as rolling noise, impact noise and curve noise. More specifically, in special trackworks such as turnouts (or called “switches and crossings”, there are two types of noise that can often be observed: impact noise and screeching noise. With respect to the screeching (or flanging, its mitigation methods are usually associated with curve lubrications. In contrast, the impact noise emerges from the sound made by the rolling stock moving through joints and discontinuities (i.e., gaps, resulting in various noise abatement features to minimise such noise impact. Life cycle analysis is therefore vital for cost efficiency benchmarking of the mitigation methods. The evaluation is based on available data from open literature and the total costs were estimated from valid industry reports to maintain coherency. A 50-year period for a life cycle analysis is chosen for this study. As for the general parameters, an area with a high density of people is considered to estimate the values for a community with very strict limits
Rodriguez, John D.; Comstock, Matthew; Auz, Bryan; Olmstead, Ty
2017-02-01
Color is an important metric for determining the quality of petroleum products, as it is a characteristic readily observed by operators and end users and can also be indicative of the degree of refinement of a petroleum product. There are two primary color standards covering a wide range of petroleum color in industry; ASTM D 156 (Saybolt Color Scale) and ASTM D 1500 (ASTM Color Scale). For highly refined petroleum products the industry uses the Saybolt color scale, ranging from 30 at the clearest to -16 at the darkest. Fuels that are darker in color than -16 on the Saybolt scale are tested using the ASTM Color scale, which ranges from 0.5 at the clearest to 8 at the darkest. As fuels age (increased time from the point of refinement), their color darkens because of oxidizing olefins, such as ethylene and propylene. Traditionally, this color scale is measured using a series of photodiodes and optical filters with a blackbody light source. The spectroscopic method described in this paper incorporates a white LED designed for maximizing color measurements. The spectra are processed using CIE 1931 color space, which is then converted into CIELab color space. Results using this method are accurate and repeatable.
Comparability of a Three-Dimensional Structure in Biopharmaceuticals Using Spectroscopic Methods
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Víctor Pérez Medina Martínez
2014-01-01
Full Text Available Protein structure depends on weak interactions and covalent bonds, like disulfide bridges, established according to the environmental conditions. Here, we present the validation of two spectroscopic methodologies for the measurement of free and unoxidized thiols, as an attribute of structural integrity, using 5,5′-dithionitrobenzoic acid (DTNB and DyLight Maleimide (DLM as derivatizing agents. These methods were used to compare Rituximab and Etanercept products from different manufacturers. Physicochemical comparability was demonstrated for Rituximab products as DTNB showed no statistical differences under native, denaturing, and denaturing-reducing conditions, with Student’s t-test P values of 0.6233, 0.4022, and 0.1475, respectively. While for Etanercept products no statistical differences were observed under native (P=0.0758 and denaturing conditions (P=0.2450, denaturing-reducing conditions revealed cysteine contents of 98% and 101%, towards the theoretical value of 58, for the evaluated products from different Etanercept manufacturers. DLM supported equality between Rituximab products under native (P=0.7499 and denaturing conditions (P=0.8027, but showed statistical differences among Etanercept products under native conditions (P<0.001. DLM suggested that Infinitam has fewer exposed thiols than Enbrel, although DTNB method, circular dichroism (CD, fluorescence (TCSPC, and activity (TNFα neutralization showed no differences. Overall, this data revealed the capabilities and drawbacks of each thiol quantification technique and their correlation with protein structure.
Development and validation of a spectroscopic method to predict wheat protein digestibility.
Wang, L F; Swift, M L; Zijlstra, R T
2012-12-01
The CP digestibility is traditionally measured by chemical analyses of CP and marker concentration in digesta and diets. Potentially, CP digestibility can also be predicted by marker concentrations and spectral analyses of digesta and diet. Spectroscopy is a rapid, nondestructive method to ascertain qualitative and quantitative chemical information. Based on Beer's law, a spectroscopic method was developed to predict in vivo CP digestibility. To validate, samples of digesta and diet of wheat grain with predetermined apparent ileal digestibility (AID) of CP were scanned on a Fourier transform midinfrared (FTIR) instrument with a single-reflection attenuated total reflectance attachment. The AID of CP was calculated from peak intensities of spectra and measured marker concentrations in digesta and diet and then compared with in vivo AID of CP. The AID of CP of a wheat-based diet was predicted accurately with a deviation of 0.68 ± 0.86% from in vivo AID of CP ranging from 60.4 to 87.8%. Functional group digestibility based on the peak at 1,643 cm(-1) or the Amide I region was strongly correlated (r ≥ 0.99; P digestibility can also be potentially predicted directly from FTIR spectra.
Vibration Analysis of Collecting Electrodes by means of the Hybrid Finite Element Method
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I. Adamiec-Wójcik
2014-01-01
Full Text Available The paper presents a hybrid finite element method of shell modeling in order to model collecting electrodes of electrostatic precipitators. The method uses the finite element method to reflect elastic features and the rigid finite element method in order to model mass features of the body. A model of dust removal systems of an electrostatic precipitator is presented. The system consists of two beams which are modeled by means of the rigid finite element method and a system of collecting shells modeled by means of the hybrid finite element method. The paper discusses both the procedure of deriving the equations of motion and the results of numerical simulations carried out in order to analyze vibrations of the whole system. Experimental verification of the model is also presented.
Numerical calculation of acoustic radiation from band-vibrating structures via FEM/FAQP method
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GAO Honglin
2017-08-01
Full Text Available The Finite Element Method (FEM combined with the Frequency Averaged Quadratic Pressure method (FAQP are used to calculate the acoustic radiation of structures excited in the frequency band. The surface particle velocity of stiffened cylindrical shells under frequency band excitation is calculated using finite element software, the normal vibration velocity is converted from the surface particle velocity to calculate the average energy source (frequency averaged across intensity, frequency averaged across pressure and frequency averaged across velocity, and the FAQP method is used to calculate the average sound pressure level within the bandwidth. The average sound pressure levels are then compared with the bandwidth using finite element and boundary element software, and the results show that FEM combined with FAQP is more suitable for high frequencies and can be used to calculate the average sound pressure level in the 1/3 octave band with good stability, presenting an alternative to applying frequency-by-frequency calculation and the average frequency process. The FEM/FAQP method can be used as a prediction method for calculating acoustic radiation while taking the randomness of vibration at medium and high frequencies into consideration.
Nonlinear nonuniform torsional vibrations of bars by the boundary element method
Sapountzakis, E. J.; Tsipiras, V. J.
2010-05-01
In this paper a boundary element method is developed for the nonuniform torsional vibration problem of bars of arbitrary doubly symmetric constant cross-section taking into account the effect of geometrical nonlinearity. The bar is subjected to arbitrarily distributed or concentrated conservative dynamic twisting and warping moments along its length, while its edges are supported by the most general torsional boundary conditions. The transverse displacement components are expressed so as to be valid for large twisting rotations (finite displacement-small strain theory), thus the arising governing differential equations and boundary conditions are in general nonlinear. The resulting coupling effect between twisting and axial displacement components is considered and torsional vibration analysis is performed in both the torsional pre- or post-buckled state. A distributed mass model system is employed, taking into account the warping, rotatory and axial inertia, leading to the formulation of a coupled nonlinear initial boundary value problem with respect to the variable along the bar angle of twist and to an "average" axial displacement of the cross-section of the bar. The numerical solution of the aforementioned initial boundary value problem is performed using the analog equation method, a BEM based method, leading to a system of nonlinear differential-algebraic equations (DAE), which is solved using an efficient time discretization scheme. Additionally, for the free vibrations case, a nonlinear generalized eigenvalue problem is formulated with respect to the fundamental mode shape at the points of reversal of motion after ignoring the axial inertia to verify the accuracy of the proposed method. The problem is solved using the direct iteration technique (DIT), with a geometrically linear fundamental mode shape as a starting vector. The validity of negligible axial inertia assumption is examined for the problem at hand.
Ittianuwat, R; Fard, M; Kato, K
2017-01-01
Although much research has been done in developing the current ISO 2631-1 (1997) standard method for assessment seat vibration comfort, little consideration has been given to the influence of vehicle seat structural dynamics on comfort assessment. Previous research has shown that there are inconsistencies between standard methods and subjective evaluation of comfort at around vehicle seat twisting resonant frequencies. This study reports the frequency-weighted r.m.s. accelerations in [Formula: see text], [Formula: see text] and [Formula: see text] axes and the total vibration (point vibration total value) at five locations on seatback surface at around vehicle seat twisting resonant frequencies. The results show that the vibration measured at the centre of seatback surface, suggested by current ISO 2631-1 (1997), at around twisting resonant frequencies was the least for all tested vehicle seats. The greatest point vibration total value on the seatback surface varies among vehicle seats. The variations in vibration measured at different locations on seatback surface at around twisting resonant frequencies were sufficiently great that might affect the comfort assessment of vehicle seat.Practitioner Summary: The influence of vehicle seat structural dynamics has not been considered in current ISO 2631-1 (1997). The results of this study show that the vibration measures on seatback surface at around vehicle seat twisting resonant frequency depends on vehicle seats and dominate at the top or the bottom of seatback but not at the centre.
Li, Xiao-Hong; Mei, Zheng; Zhang, Xian-Zhou
2014-01-01
The vibrational frequencies of acetophenone thiosemicarbazone in the ground state have been calculated using density functional method (B3LYP) with 6-31G(d), 6-31G(d,p) and 6-311++G(d,p) basis sets. The analysis of natural bond orbital was also performed. The IR spectra were obtained and interpreted by means of potential energies distributions (PEDs) using MOLVIB program. In addition, the results show that there exist Nsbnd H…N and Nsbnd H…S hydrogen bonds in the title compound, which play a major role in stabilizing the molecule and are confirmed by the natural bond orbital analysis. The predicted NLO properties show that the title compound is a good candidate as second-order NLO material. In addition, the frontier molecular orbitals were analyzed and the crystal structure obtained by molecular mechanics belongs to the Pbca space group, with lattice parameters Z = 8, a = 16.0735 Å, b = 7.1719 Å, c = 7.8725 Å, ρ = 0.808 g/cm3.
Zhao, Libo; Hu, Yingjie; Hebibul, Rahman; Ding, Jianjun; Wang, Tongdong; Xu, Tingzhong; Liu, Xixiang; Zhao, Yulong; Jiang, Zhuangde
2016-09-11
A novel method, which was called a slope method, has been proposed to measure fluid density by the micro-cantilever sensing chip. The theoretical formulas of the slope method were discussed and established when the micro-cantilever sensing chip was under flexural and torsional vibrations. The slope was calculated based on the fitted curve between the excitation and output voltages of sensing chip under the nonresonant status. This measuring method need not sweep frequency to find the accurate resonant frequency. Therefore, the fluid density was measured easily based on the calculated slope. In addition, the micro-cantilver was drived by double sided excitation and free end excitation to oscillate under flexural and torsional vibrations, respectively. The corresponding experiments were carried out to measure the fluid density by the slope method. The measurement results were also analyzed when the sensing chip was under flexural and torsional nonresonant vibrations separately. The measurement accuracies under these vibrations were all better than 1.5%, and the density measuring sensitivity under torsional nonresonant vibration was about two times higher than that under flexural nonresonant vibration.
Vibration Analysis of a Framework Structure by Generalized Transfer Stiffness Coefficient Method
Bonkobara, Yasuhiro; Kondou, Takahiro; Ayabe, Takashi; Choi, Myung-Soo
A generalized transfer stiffness coefficient method using graph theory is developed in order to improve the applicability of the transfer stiffness coefficient method. In the new method, an analytical model is expressed by a weighted signal-flow graph, and the graph is contracted according to the series and parallel contraction rules. The computational complexity and the memory requirement for the contraction process are both minimized by choosing the optimal contraction route. In addition, it is possible to develop a data-driving program that is applicable to various structures without updating the source program. An algorithm based on the present method is formulated for the in-plane longitudinal and flexural coupled free and forced vibration analyses of a two-dimensional framework structure. Furthermore, an overview for applying the method to a three-dimensional framework structure is briefly presented. The validity of the present algorithm is confirmed by the results of numerical computations.
The Bridgman method growth and spectroscopic characterization of calcium fluoride single crystals
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Elswie Ibrahim Hana
2016-01-01
Full Text Available It must be noted that the main objective of this study was to obtain single crystals of calcium fluoride - CaF2, and after that the crystals were characterized with various spectroscopic methods. The crystals were grown using the Bridgman technique. By optimizing growth conditions, oriented CaF2 crystals up to 20 mm in diameter were grown. Number of dislocations in CaF2 crystals was 5×104 - 2×105 per cm2. Selected CaF2 single crystal is cut into several tiles with the diamond saw. The plates were polished, first with the silicon carbide, then the paraffin oil, and finally with a diamond paste. The obtained crystal wаs studied by Raman and infrared -IR spectroscopy. The crystal structure is confirmed by X-ray diffraction (XRD. One Raman and two IR optical modes predicted by group theory are observed. A low photoluminescence testifies that the concentration of oxygen defects within the host CaF2 is small. All performed investigations show that the obtained CaF2 single crystal has good optical quality, which was the goal of this work. [Projekat Ministarstva nauke Republike Srbije, br. III 45003 i br. TR34011
Song, Wei; Yu, Zehua; Hu, Xinxin; Liu, Rutao
2015-02-01
Studies on the effects of environmental pollutants to protein in vitro has become a global attention. Hydrogen peroxide (H2O2) is used as an effective food preservative and bleacher in industrial production. The toxicity of H2O2 to trypsin was investigated by multiple spectroscopic techniques and the molecular docking method at the molecular level. The intrinsic fluorescence of trypsin was proved to be quenched in a static process based on the results of fluorescence lifetime experiment. Hydrogen bonds interaction and van der Waals forces were the main force to generate the trypsin-H2O2 complex on account of the negative ΔH0 and ΔS0. The binding of H2O2 changed the conformational structures and internal microenvironment of trypsin illustrated by UV-vis absorption, fluorescence, synchronous fluorescence, three-dimensional (3D) fluorescence and circular dichroism (CD) results. However, the binding site was far away from the active site of trypsin and the trypsin activity was only slightly affected by H2O2, which was further explained by molecular docking investigations.
Vibration and Buckling Analysis of Moderately Thick Plates using Natural Element Method
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Mohammad Etemadi
2015-07-01
Full Text Available Using natural element method (NEM, the buckling and the free vibration behaviors of moderate thick plates is studied here. The basis of NEM is natural neighbors and Voronoi cells concepts. The shape functions of nodes located in the domain is equal to the proportion of common natural neighbors area divided by area that related by each Voronoi cells. First step in analyzing the moderate thick plates is identification boundaries. This is done by nodes scattering on problem domain. Mindlin/Reissner theory is used to express the equations of moderate thick plate. First and second order shape functions obtained from natural element method are used to discretize differential equations. Using numerical integration on whole discrete equations of domain, stiffness, geometry and mass matrices of plate are obtained. Buckling loads and vibration modes are expressed by substituting these matrices in plate equations of motions. Arbitrary shapes of plate are selected for solution. Comparing the results of the current approach with those obtained by other numerical analytical methods, it is shown that natural element method can solve problems with complex areas accurately.
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Johan Debayle
2011-05-01
Full Text Available An image analysis method has been developed in order to compute the velocity field of a granular medium (sand grains, mean diameter 600 μm submitted to different kinds of mechanical stresses. The differential method based on optical flow conservation consists in describing a dense motion field with vectors associated to each pixel. A multiscale, coarse-to-fine, analytical approach through tailor sized windows yields the best compromise between accuracy and robustness of the results, while enabling an acceptable computation time. The corresponding algorithmis presented and its validation discussed through different tests. The results of the validation tests of the proposed approach show that the method is satisfactory when attributing specific values to parameters in association with the size of the image analysis window. An application in the case of vibrated sand has been studied. An instrumented laboratory device provides sinusoidal vibrations and enables external optical observations of sand motion in 3D transparent boxes. At 50 Hz, by increasing the relative acceleration G, the onset and development of two convective rolls can be observed. An ultra fast camera records the grain avalanches, and several pairs of images are analysed by the proposed method. The vertical velocity profiles are deduced and allow to precisely quantify the dimensions of the fluidized region as a function of G.
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Saeedi, Khodabakhsh; Bhat, Rama B.; Stiharu, Ion [Concordia University, Montreal (Canada); Leo, Alfin [2Parker Filtration Canada, Laval (Canada)
2012-05-15
The free vibration of a circular plate with multiple perforations is analyzed by using the Rayleigh-Ritz method. Admissible functions are assumed to be separable functions of radial and tangential coordinates. Trigonometric functions are assumed in the circumferential direction. The radial shape functions are the boundary characteristic orthogonal polynomials generated following the Gram-Schmidt recurrence scheme. The assumed functions are used to estimate the kinetic and the potential energies of the plate depending on the number and the position of the perforations. The eigenvalues, representing the dimensionless natural frequencies, are compared with the results obtained using Bessel functions, where the exact solution is available. Moreover, the eigenvectors, which are the unknown coefficients of the Rayleigh-Ritz method, are used to present the mode shapes of the plate. To validate the analytical results of the plates with multiple perforations, experimental investigations are also performed. Two unique case studies that are not addressed in the existing literature are considered. The results of the Rayleigh-Ritz method are found to be in good agreement with those from the experiments. Although the method presented can be employed in the vibration analysis of plates with different boundary conditions and shapes of the perforations, circular perforations that are free on the edges are studied in this paper. The results are presented in terms of dimensionless frequencies and mode shapes.
Zhen, Chong; Jiffri, Shakir; Li, Daochun; Xiang, Jinwu; Mottershead, John E.
2018-01-01
New output feedback-linearisation theory is presented for the treatment of nonlinear vibration problems by a receptance-based approach. An important aspect is a new formulation for investigating the stability of the zero dynamics. The overall methodology possesses the usual benefits of the receptance method, namely that the system matrices (with associated assumptions and approximations) do not have to be known. In addition, it has the distinction of not requiring the form and parameter values of the nonlinearity when the input and output degrees of freedom are away from the nonlinearity itself. This represents a valuable advance over the conventional time-domain feedback linearisation approach.
Fractal Two-Level Finite Element Method For Free Vibration of Cracked Beams
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A.Y.T. Leung
1998-01-01
Full Text Available The fractal two-level finite element method is extended to the free vibration behavior of cracked beams for various end boundary conditions. A cracked beam is separated into its singular and regular regions. Within the singular region, infinite number of finite elements are virturally generated by fractal geometry to model the singular behavior of the crack tip. The corresponding numerous degrees of freedom are reduced to a small set of generalized displacements by fractal transformation technique. The solution time and computer storage can be remarkably reduced without sacrifying accuracy. The resonant frequencies and mode shapes computed compared well with the results from a commercial program.
Analysis of Vibrating Timoshenko Beams Using the Method of Differential Quadrature
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P.A.A. Laura
1993-01-01
Full Text Available The main advantages of the differential quadrature method are its inherent conceptual simplicity and the fact that easily programmable algorithmic expressions are obtained. It was developed by Bellman in the 1970s but only recently has been applied in the solution of technically important problems. Essentially, it consists of the approximate solution of the differential system by means of a polynomial–collocation approach at a finite number of points selected by the analyst. This article reports some numerical experiments on vibrating Timoshenko beams of nonuniform cross-section.
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I. Khatami
2008-01-01
Full Text Available The objective of this paper is to present an analytical investigation to analyze the vibration of parametrically excited oscillator with strong cubic negative nonlinearity based on Mathieu-Duffing equation. The analytic investigation was conducted by using He's homotopy-perturbation method (HPM. In order to obtain the analytical solution of Mathieu-Duffing equation, homotopy-perturbation method has been utilized. The Runge-Kutta's (RK algorithm was used to solve the governing equation via numerical solution. Finally, to demonstrate the validity of the proposed method, the response of the oscillator, which was obtained from approximate solution, has been shown graphically and compared with that of numerical solution. Afterward, the effects of variation of the parameters on the accuracy of the homotopy-perturbation method were studied.
STUDY ON DE-NOISING METHODS FOR SOIL COMPRESSIVE STRESS SIGNAL DURING VIBRATION COMPACTION
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Qingzhe Zhang
2017-12-01
Full Text Available The compressive stress signal of soil during vibration compaction is an unstable and transient saltation signal accompanied by broadband noise, and the spectra of the signal and noise always overlap. To extract the ideal original signal from noisy data, this paper studies several signal de-noising methods such as low-pass filtering, multi-resolution wavelet transform, spectrum subtraction and independent component analysis. Experiments show that the traditional low-pass filter is only applicable when the spectra of the signal and noise can be separated in the frequency domain. The multi-resolution wavelet transform can decompose the signal into different frequency bands and remove the noise efficiently by extracting useful the frequency band of the signal, but this method is not reliable when the signal to noise ratio (SNR is low. Spectrum subtraction can remove strong background noise with stationary statistical characteristics even if the noise level is high and the spectrum of the signal overlaps with that of the noise. Independent component analysis can extract weak signals which are combined with heavy noise and can separate the noise from signal effectively when the independent channel hypothesis holds. These de-noising methods are of great importance for further analysing vibration signals in engineering.
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Hongtao Xue
2014-01-01
Full Text Available This paper proposed an intelligent diagnosis method for a centrifugal pump system using statistic filter, support vector machine (SVM, possibility theory, and Dempster-Shafer theory (DST on the basis of the vibration signals, to diagnose frequent faults in the centrifugal pump at an early stage, such as cavitation, impeller unbalance, and shaft misalignment. Firstly, statistic filter is used to extract the feature signals of pump faults from the measured vibration signals across an optimum frequency region, and nondimensional symptom parameters (NSPs are defined to represent the feature signals for distinguishing fault types. Secondly, the optimal classification hyperplane for distinguishing two states is obtained by SVM and NSPs, and its function is defined as synthetic symptom parameter (SSP in order to increase the diagnosis’ sensitivity. Finally, the possibility functions of the SSP are used to construct a sequential fuzzy diagnosis for fault detection and fault-type identification by possibility theory and DST. The proposed method has been applied to detect the faults of the centrifugal pump, and the efficiency of the method has been verified using practical examples.
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Laith K. Abbas
2014-01-01
Full Text Available In this paper, an approach based on transfer matrix method of linear multibody systems (MS-TMM is developed to analyze the free vibration of a multilevel beam, coupled by spring/dashpot systems attached to them in-span. The Euler-Bernoulli model is used for the transverse vibration of the beams, and the spring/dashpot system represents a simplified model of a viscoelastic material. MS-TMM reduces the dynamic problem to an overall transfer equation which only involves boundary state vectors. The state vectors at the boundaries are composed of displacements, rotation angles, bending moments, and shear forces, which are partly known and partly unknown, and end up with reduced overall transfer matrix. Nontrivial solution requires the coefficient matrix to be singular to yield the required natural frequencies. This paper implements two novel algorithms based on the methodology by reducing the zero search of the reduced overall transfer matrix's determinate to a minimization problem and demonstrates a simple and robust algorithm being much more efficient than direct enumeration. The proposal method is easy to formulate, systematic to apply, and simple to code and can be extended to complex structures with any boundary conditions. Numerical results are presented to show the validity of the proposal method against the published literature.
Srivastava, Anubha; Mishra, Soni; Tandon, Poonam; Patel, Sarasvatkumar; Ayala, A. P.; Bansal, A. K.; Siesler, H. W.
2010-02-01
Clopidogrel hydrogen sulphate which belongs to a class of medicine called antiplatelet drugs. Chemically it is methyl (+)-(S)-α-(2-chlorophenyl)-4,5,6,7-tetrahydrothieno [3,2- c] pyridine-5-acetate hydrogen sulphate having the empirical formula C 16H 17ClNO 2S.HSO 4 and molecular mass 321.82 g/mol. The present study is confined to vibrational spectroscopy of the polymorph identified as form 2 of the clopidogrel hydrogen sulphate. The vibrational analysis of clopidogrel hydrogen sulphate salt (form 2) considering separately the two counterions has been performed. We also report a theoretical and experimental study of the molecular conformation and vibrational dynamics of the independent moieties of the clopidogrel hydrogen sulphate salt. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and activities of Raman scattering were calculated by ab initio Hartree-Fock and density functional theory employing B3LYP with complete relaxation in the potential energy surface using 6-311++G(d,p) basis set. The calculated wavenumbers after a proper scaling show a very good agreement with the observed values. A complete vibrational assignment is provided for the observed Raman and infrared spectra of clopidogrel hydrogen sulphate form 2.
Vibrational Spectroscopy of Chromatographic Interfaces
Energy Technology Data Exchange (ETDEWEB)
Jeanne E. Pemberton
2011-03-10
Chromatographic separations play a central role in DOE-supported fundamental research related to energy, biological systems, the environment, and nuclear science. The overall portfolio of research activities in the Separations and Analysis Program within the DOE Office of Basic Energy Sciences includes support for activities designed to develop a molecular-level understanding of the chemical processes that underlie separations for both large-scale and analytical-scale purposes. The research effort funded by this grant award was a continuation of DOE-supported research to develop vibrational spectroscopic methods to characterize the interfacial details of separations processes at a molecular level.
Comparative evaluation of different methods of treatment of miners with vibration-noise pathology
Energy Technology Data Exchange (ETDEWEB)
Bel' skaya, M.L.; Nekhorosheva, M.A.; Konovalova, S.I.; Kukhtina, G.V.; Gonchar, I.G.; Terent' eva, D.P.; Grishchenko, L.A.; Soboleva, N.P.; Kharitonov, S.A.; Priklonskii, I.V.
1984-10-01
Two new therapeutic methods of treating vibration-noise pathology, needle acupuncture and hyperbaric oxygenation, are compared with established methods of medical and physical therapy. Four complexes of therapy are recommended: I complex (control), medication and physical therapy; II complex, acupuncture and medical therapy; III complex, acupuncture, medical and physical therapy; IV complex, hyperbaric oxygenation, medical and physical therapy. The four complexes were tested on a selected group of miners. II, III and IV complexes were correlated with control (I) on the basis of subjective signs, objective changes in nervous system and functional state of vegetative and peripheral nervous system. A table compares the effectiveness of II, III, IV complexes with I complex. Results confirm effectiveness of medical and physical therapy. Application of acupuncture increases benefits to cardiovascular system and hyperbaric therapy aids neurosensory hearing impairment. As a result of investigation, acupuncture and hyperbaric therapy are recommended for treatment of patients suffering vibration-noise pathology with a differential approach to their purpose. 8 references.
Application of empirical mode decomposition method for characterization of random vibration signals
Directory of Open Access Journals (Sweden)
Setyamartana Parman
2016-07-01
Full Text Available Characterization of finite measured signals is a great of importance in dynamical modeling and system identification. This paper addresses an approach for characterization of measured random vibration signals where the approach rests on a method called empirical mode decomposition (EMD. The applicability of proposed approach is tested in one numerical and experimental data from a structural system, namely spar platform. The results are three main signal components, comprising: noise embedded in the measured signal as the first component, first intrinsic mode function (IMF called as the wave frequency response (WFR as the second component and second IMF called as the low frequency response (LFR as the third component while the residue is the trend. Band-pass filter (BPF method is taken as benchmark for the results obtained from EMD method.
Incorporating spectroscopic on-line monitoring as a method of detection for a Lewis cell setup
Energy Technology Data Exchange (ETDEWEB)
Heller, Forrest D.; Casella, Amanda J.; Lumetta, Gregg J.; Nash, Kenneth L.; Sinkov, Sergey I.; Bryan, Samuel A.
2017-01-01
A Lewis cell was designed and constructed for investigating solvent extraction systems by spectrophotometrically monitoring both the organic and aqueous phases in real time. This new Lewis cell was tested and shown to perform well compared to other previously reported Lewis cell designs. The advantage of the new design is that the spectroscopic measurement allows determination of not only metal ion concentrations, but also information regarding chemical speciation—information not available with previous Lewis cell designs. For convenience, the new Lewis cell design was dubbed COSMOFLEX (COntinuous Spectroscopic MOnitoring of Forrest’s Liquid-liquid EXtraction cell).
Lai, Wenqing; Wang, Yuandong; Li, Wenpeng; Sun, Guang; Qu, Guomin; Cui, Shigang; Li, Mengke; Wang, Yongqiang
2017-10-01
Based on long term vibration monitoring of the No.2 oil-immersed fat wave reactor in the ±500kV converter station in East Mongolia, the vibration signals in normal state and in core loose fault state were saved. Through the time-frequency analysis of the signals, the vibration characteristics of the core loose fault were obtained, and a fault diagnosis method based on the dual tree complex wavelet (DT-CWT) and support vector machine (SVM) was proposed. The vibration signals were analyzed by DT-CWT, and the energy entropy of the vibration signals were taken as the feature vector; the support vector machine was used to train and test the feature vector, and the accurate identification of the core loose fault of the flat wave reactor was realized. Through the identification of many groups of normal and core loose fault state vibration signals, the diagnostic accuracy of the result reached 97.36%. The effectiveness and accuracy of the method in the fault diagnosis of the flat wave reactor core is verified.
J.Y. Zhu; H.F Zhou; Chai X.S.; Donna Johannes; Richard Pope; Cristina Valls; M. Blanca Roncero
2014-01-01
An inter-laboratory comparison of a UV-Vis spectroscopic method (TAPPI T 282 om-13 âHexeneuronic acid content of chemical pulpâ) for hexeneuronic acid measurements was conducted using three eucalyptus kraft pulps. The pulp samples were produced in a laboratory at kappa numbers of approximately 14, 20, and 35. The hexeneuronic acid contents of the three pulps were...
Energy Technology Data Exchange (ETDEWEB)
Li, Lili [China Pharmaceutical University, Nanjing 210009 (China); The Nursing College of Pingdingshan University, Pingdingshan 467000 (China); Lin, Rui [Yancheng Health Vocational and Technical College, Yancheng 224005 (China); He, Hua, E-mail: dochehua@163.com [China Pharmaceutical University, Nanjing 210009 (China); Key Laboratory of Drug Quality Control and Pharmacovigilance, Ministry of Education, China Pharmaceutical University, Nanjing 210009 (China); Sun, Meiling, E-mail: sml-nir@sohu.com [China Pharmaceutical University, Nanjing 210009 (China); Jiang, Li; Gao, Mengmeng [China Pharmaceutical University, Nanjing 210009 (China)
2014-01-15
The aim of this work was to investigate the detailed interaction between BSA and amidated single walled carbon nanotubes (e-SWNTs) in vitro. Ethylenediamine (EDA) was successfully linked on the surface of single-walled carbon nanotubes (SWNTs) via acylation to improve their dispersion and to introduce active groups. Bovine serum albumin (BSA) was selected as the template protein to inspect the interaction of e-SWNTs with protein. Decreases in fluorescence intensity of BSA induced by e-SWNTs demonstrated the occurrence of interaction between BSA and e-SWNTs. Quenching parameters and different absorption spectra for e-SWNTs–BSA show that the quenching effect of e-SWNTs was static quenching. Hydrophobic force had a leading contribution to the binding roles of BSA on e-SWNTs, which was confirmed by positive enthalpy change and entropy change. The interference of Na{sup +} with the quenching effect of e-SWNTs authenticated that electrostatic force existed in the interactive process simultaneously. The hydrophobicity of amino acid residues markedly increased with the addition of e-SWNTs viewed from UV spectra of BSA. The content of α-helix structure in BSA decreased by 6.8% due to the addition of e-SWNTs, indicating that e-SWNTs have an effect on the secondary conformation of BSA. -- Highlights: • The interaction between e-SWNTs and BSA was investigated by multiple spectroscopic methods. • Quenching mechanism was static quenching. • Changes in structure of BSA were inspected by synchronous fluorescence, UV–vis and CD spectrum.
Fortenberry, Ryan C.; Huang, Xinchuan; Crawford, T. Daniel; Lee, Timothy J.
2013-01-01
It has been shown that rotational lines observed in the Horsehead nebula photon-dominated-region (PDR) are probably not caused by l-C3H+, as was originally suggested. In the search for viable alternative candidate carriers, quartic force fields are employed here to provide highly accurate rotational constants, as well as fundamental vibrational frequencies, for another candidate carrier: 1 (sup 1)A' C3H(-). The ab initio computed spectroscopic constants provided in this work are, compared to those necessary to define the observed lines, as accurate as the computed spectroscopic constants for many of the known interstellar anions. Additionally, the computed D-eff for C3H(-) is three times closer to the D deduced from the observed Horsehead nebula lines relative to l-C3H(+). As a result, 1 (sup 1)A' C3H(-). is a more viable candidate for these observed rotational transitions and would be the seventh confirmed interstellar anion detected within the past decade and the first C(sub n)H(-) molecular anion with an odd n.
Modal mass estimation from ambient vibrations measurement: A method for civil buildings
Acunzo, G.; Fiorini, N.; Mori, F.; Spina, D.
2018-01-01
A new method for estimating the modal mass ratios of buildings from unscaled mode shapes identified from ambient vibrations is presented. The method is based on the Multi Rigid Polygons (MRP) model in which each floor of the building is ideally divided in several non-deformable polygons that move independent of each other. The whole mass of the building is concentrated in the centroid of the polygons and the experimental mode shapes are expressed in term of rigid translations and of rotations. In this way, the mass matrix of the building can be easily computed on the basis of simple information about the geometry and the materials of the structure. The modal mass ratios can be then obtained through the classical equation of structural dynamics. Ambient vibrations measurement must be performed according to this MRP models, using at least two biaxial accelerometers per polygon. After a brief illustration of the theoretical background of the method, numerical validations are presented analysing the method sensitivity for possible different source of errors. Quality indexes are defined for evaluating the approximation of the modal mass ratios obtained from a certain MRP model. The capability of the proposed model to be applied to real buildings is illustrated through two experimental applications. In the first one, a geometrically irregular reinforced concrete building is considered, using a calibrated Finite Element Model for validating the results of the method. The second application refers to a historical monumental masonry building, with a more complex geometry and with less information available. In both cases, MRP models with a different number of rigid polygons per floor are compared.
Ideguchi, Tsuyoshi; Yoshida, Ryujyu; Ooshima, Keita
We examined how test subject impressions of music changed when artificial vibrations were incorporated as constituent elements of a musical composition. In this study, test subjects listened to several music samples in which different types of artificial vibration had been incorporated and then subjectively evaluated any resulting changes to their impressions of the music. The following results were obtained: i) Even if rhythm vibration is added to a silent component of a musical composition, it can effectively enhance musical fitness. This could be readily accomplished when actual sounds that had been synchronized with the vibration components were provided beforehand. ii) The music could be listened to more comfortably by adding not only a natural vibration extracted from percussion instruments but also artificial vibration as tactile stimulation according to intentional timing. Furthermore, it was found that the test subjects' impression of the music was affected by a characteristic of the artificial vibration. iii) Adding vibration to high-frequency areas can offer an effective and practical way of enhancing the appeal of a musical composition. iv) The movement sensations of sound and vibration could be experienced when the strength of the sound and vibration are modified in turn. These results suggest that the intentional application of artificial vibration could result in a sensitivity amplification factor on the part of a listener.
Methode des elements finis hybride appliquee aux vibrations des coques spheriques
Menaa, Mohamed
The analysis of spherical shells filled with fluid and subjected to supersonic flow has been the subject of few research. Most of these studies treat the dynamic behaviour of empty shells. Few works have investigated spherical shells filled with fluid or subjected to supersonic flutter. In this thesis, we propose to develop a model to analyse the vibratory behaviour of both empty spherical shells and partially filled with fluid. This model is also applicable to study of the dynamic stability of spherical shells subjected to supersonic flow. The model developed is a combination of finite element method, thin shell theory, potential fluid theory and aerodynamic fluid theory. Different parameters are considered here in this study. In the first part of this study, free vibration analysis of spherical shell is carried out. The structural model is based on a combination of thin shell theory and the classical finite element method. Free vibration equations using the hybrid finite element formulation are derived and solved numerically. The results are validated using numerical and theoretical data available in the literature. The analysis is accomplished for spherical shells of different geometries, boundary conditions and radius to thickness ratios. This proposed hybrid finite element method can be used efficiently for design and analysis of spherical shells employed in high speed aircraft structures. In the second part of the present study, a hybrid finite element method is applied to investigate the free vibration of spherical shell filled with fluid. The structural model is based on a combination of thin shell theory and the classical finite element method. It is assumed that the fluid is incompressible and has no free-surface effect. Fluid is considered as a velocity potential variable at each node of the shell element where its motion is expressed in terms of nodal elastic displacement at the fluid-structure interface. Numerical simulation is done and vibration
Directory of Open Access Journals (Sweden)
Runze Zhang
2016-01-01
Full Text Available This paper presents a free vibration analysis of three-dimensional coupled beams with arbitrary coupling angle using an improved Fourier method. The displacement and rotation of the coupled beams are represented by the improved Fourier series which consisted of Fourier cosine series and closed-form auxiliary functions. The coupling and boundary conditions are accomplished by setting coupling and boundary springs and assigning corresponding stiffness values to the springs. Modal parameters are determined through the application of Rayleigh-Ritz procedure to the system energy formulation. The accuracy and convergence of the present method are demonstrated by finite element method (FEM result. Investigation on vibration of the propulsion shafting structure shows the extensive applicability of present method. The studies on the vibration suppression devices are also reported.
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Jinhua Xie
2012-01-01
Full Text Available Based on the transmission and equilibrium relationship of vibration energy in beam-like structures, the Galerkin weighted residual method was applied to equation discretization. An equivalent transformation of feedback element was suggested to develop the Energy Finite Element model of a composite piezoelectric cantilever beam driven by harmonic excitation on lateral direction, with both systems with and without time delay being studied and the power input estimation of harmonic excitation was discussed for the resolution of Energy Finite Element function. Then the energy density solutions of the piezoelectric coupling beam through Energy Finite Element Method (EFEM and classical wave theory were compared to verify the EFEM model, which presented a good accordance. Further investigation was undertaken about the influence of control parameters including the feedback gain and arrangement of piezoelectric patches on characteristics of system energy density distribution.
Vibrations of a polygonal plate having orthogonal straight edges by an extended rayleigh-ritz method
Yamaguchi, H.
1985-02-01
An extended Rayleigh-Ritz method is presented for solving vibration problems of a polygonal plate having orthogonal straight edges. The polygonal plate is considered as an assemblage of several rectangular plates. For each element rectangular plate, the transverse displacement is approximated by interpolation functions corresponding to unknown displacements and slopes at the discrete points which are chosen along the edges, and series of trial functions which satisfy homogeneous artificial boundary conditions. By minimizing the energy functional corresponding to the assumed displacement function, the dynamic stiffness matrix of the element rectangular plate, which is similar to that obtained in the finite element method, is derived. The dynamic stiffness matrix of the whole system is obtained by summing up those of the element rectangular plates. Numerical results are presented for the natural frequencies and mode shapes of cantilever L-shaped and T-shaped plates.
Automatic crack detection method for loaded coal in vibration failure process.
Li, Chengwu; Ai, Dihao
2017-01-01
In the coal mining process, the destabilization of loaded coal mass is a prerequisite for coal and rock dynamic disaster, and surface cracks of the coal and rock mass are important indicators, reflecting the current state of the coal body. The detection of surface cracks in the coal body plays an important role in coal mine safety monitoring. In this paper, a method for detecting the surface cracks of loaded coal by a vibration failure process is proposed based on the characteristics of the surface cracks of coal and support vector machine (SVM). A large number of cracked images are obtained by establishing a vibration-induced failure test system and industrial camera. Histogram equalization and a hysteresis threshold algorithm were used to reduce the noise and emphasize the crack; then, 600 images and regions, including cracks and non-cracks, were manually labelled. In the crack feature extraction stage, eight features of the cracks are extracted to distinguish cracks from other objects. Finally, a crack identification model with an accuracy over 95% was trained by inputting the labelled sample images into the SVM classifier. The experimental results show that the proposed algorithm has a higher accuracy than the conventional algorithm and can effectively identify cracks on the surface of the coal and rock mass automatically.
Directory of Open Access Journals (Sweden)
Zhengjie Zhou
2010-01-01
Full Text Available Precast, prestressed concrete box girders are commonly used as superstructure components for short and medium span bridges. Their configuration and typical side-by-side placement make large portions of these elements inaccessible for visual inspection or the application of nondestructive testing techniques. This paper demonstrates that vibration-based damage detection (VBDD is an effective alternative for monitoring their structural health. A box girder removed from a dismantled bridge was used to evaluate the ability of five different VBDD algorithms to detect and localize low levels of spalling damage, with a focus on using a small number of sensors and only the fundamental mode of vibration. All methods were capable of detecting and localizing damage to a region within approximately 1.6 times the longitudinal spacing between as few as six uniformly distributed accelerometers. Strain gauges configured to measure curvature were also effective, but tended to be susceptible to large errors in near support damage cases. Finite element analyses demonstrated that increasing the number of sensor locations leads to a proportional increase in localization accuracy, while the use of additional modes provides little advantage and can sometimes lead to a deterioration in the performance of the VBDD techniques.
Langlois, Sebastien
Les vibrations eoliennes sont la cause principale de bris de conducteurs en fatigue des lignes aeriennes de transport d'energie electrique. Ces vibrations sont dues a des detachements tourbillonnaires produits dans le sillage du conducteur. Une methode commune de reduction des vibrations est l'ajout d'amortisseurs de vibrations pres des pinces de suspension. Contrairement aux essais en ligne experimentale, la modelisation numerique permet d'evaluer rapidement et a faible cout la performance d'un amortisseur de vibration sur une portee de ligne aerienne. La technologie la plus frequemment utilisee fait appel au principe de balance d'energie (PBE) en evaluant le niveau de vibrations pour lequel la puissance injectee par le vent est egale a la puissance dissipee par le conducteur et l'amortisseur. Les methodes actuelles pour la prediction des vibrations reposent sur des hypotheses simplificatrices quant a la modelisation de l'interaction conducteur-amortisseur. Une approche prometteuse pour la prediction des vibrations est l'utilisation d'un modele numerique temporel non lineaire qui permet de mieux representer la masse, la geometrie, la rigidite et l'amortissement du systeme. L'objectif principal de ce projet de recherche est de developper un modele numerique avec integration temporelle directe d'un conducteur et d'un amortisseur en vibration permettant de reproduire le comportement dynamique du systeme pour la gamme de frequence et d'amplitude typique des vibrations eoliennes des conducteurs. Un modele par elements finis d'un conducteur seul en vibration resolu par integration temporelle directe a d'abord ete developpe en considerant une rigidite de flexion variable. Comme une rigidite de flexion constante et egale a 50% de la rigidite de flexion maximale theorique ( EImax) est jugee adequate pour la modelisation du conducteur, c'est cette valeur qui a ete utilisee pour la suite du projet. Ensuite, des modeles non-lineaires pour deux types d'amortisseur de
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E. O. Zaitsev
2016-01-01
Full Text Available The objective of this paper is development and experimental verification special software of spectral analysis. Spectral analysis use of controlled vibrations objects. Spectral analysis of vibration based on use maximum-entropy autoregressive method of spectral analysis by the Berg algorithm. For measured signals use preliminary analysis based on regression analysis. This analysis of the signal enables to eliminate uninformative parameters such as – the noise and the trend. For preliminary analysis developed special software tools. Non-contact measurement of mechanical vibrations parameters rotating diffusely-reflecting surfaces used in circumstances where the use of contact sensors difficult or impossible for a number of reasons, including lack of access to the object, the small size of the controlled area controlled portion has a high temperature or is affected by strong electromagnetic fields. For control use offered laser measuring system. This measuring system overcomes the shortcomings interference or Doppler optical measuring systems. Such as measure the large amplitude and inharmonious vibration. On the basis of the proposed methods developed special software tools for use measuring laser system. LabVIEW using for developed special software. Experimental research of the proposed method of vibration signals processing is checked in the analysis of the diagnostic information obtained by measuring the vibration system grinding diamond wheel cold solid tungsten-containing alloy TK8. A result of work special software tools was complex spectrum obtained «purified» from non-informative parameters. Spectrum of the signal corresponding to the vibration process observed object.
High Sensitivity Detection of Broadband Acoustic Vibration Using Optical Demodulation Method
Zhang, Zhen
Measuring the high frequency acoustic vibrations represents the fundamental interest in revealing the intrinsic dynamic characteristic of board range of systems, such as the growth of the fetus, blood flow in human palms, and vibrations of carbon nanotube. However, the acoustic wave detection capability is limited by the detection bandwidth and sensitivity of the commonly used piezoelectric based ultrasound detectors. To overcome these limitations, this thesis focuses on exploring the optical demodulation method for highly sensitive detection of broadband acoustic vibration. First, a transparent optical ultrasonic detector has been developed using micro-ring resonator (MRR) made of soft polymeric materials. It outperforms the traditional piezoelectric detectors with broader detection bandwidth, miniaturized size and wide angular sensitivity. Its ease of integration into photoacoustic microscopy system has resulted in the great improvement of the imaging resolution. A theoretic framework has been developed to establish the quantitative understanding of its unique distance and angular dependent detection characteristics and was subsequently validated experimentally. The developed theoretic framework provides a guideline to fully accounts for the trade-offs between axial and lateral resolution, working distance, and the field of view in developing optimal imaging performance for a wide range of biological and clinical applications. MRR-based ultrasonic detector is further integrated into confocal fluorescence microscopy to realize the simultaneous imaging of fluorescence and optical absorption of retinal pigment epithelium, achieving multi-contrast imaging at sub-cellular level. The needs to resolve the fine details of the biological specimen with the resolution beyond the diffraction limit further motivate the development of optical demodulated ultrasonic detection method based on near-field scanning optical microscopy (NSOM). The nano-focusing probe was developed
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A Safrangian
2017-05-01
Full Text Available Introduction Vibrations include a wide range of engineering sciences and discuss from different aspects. One of the aspects is related to various types of engines vibrations, which are often used as power sources in agriculture. The created vibrations can cause lack of comfort and reduce effective work and have bad influence on the health and safety. One of the important parameters of the diesel engine that has the ability to create vibration and knocking is the type of fuel. In this study, the effects of different blends of biodiesel, bioethanol and diesel on the engine vibration were investigated. As a result, a blend of fuels such as synthetic fuel that creates less vibration engine can be identified and introduced. Materials and Methods In this study, canola oil and methanol alcohol with purity of 99.99% and the molar ratio of 6:1 and sodium hydroxide catalyst with 1% by weight of oil were used for biodiesel production. Reactor configurations include: maintaining the temperature at 50 ° C, the reaction time of 5 minutes and the intensity of mixing (8000 rpm, and pump flow, 0.83 liters per minute. A Massey Ferguson (MF 285 tractor with single differential (2WD, built in 2012 at Tractor factory of Iran was used for the experiment. To measure the engine vibration signals, an oscillator with model of VM120 British MONITRAN was used. Vibration signals were measured at three levels of engine speed (2000, 1600, 1000 rpm in three directions (X, Y, Z. The analysis performed by two methods in this study: statistical data analysis and data analysis using Adaptive neuro-fuzzy inference system (ANFIS. Statistical analysis of data: a factorial experiment of 10×3 based on completely randomized design with three replications was used in each direction of X, Y and Z that conducted separately. Data were compiled and analyzed by SPSS 19 software. Ten levels of fuel were including of biodiesel (5, 15 and 25% and bioethanol (2, 4 and 6%, and diesel fuel. Data
Sapountzakis, E. J.; Tsipiras, V. J.; Argyridi, A. K.
2015-10-01
In this paper a boundary element method (BEM) is developed for the torsional vibration problem of bars of arbitrary doubly symmetric constant cross section, taking into account the nonuniform warping and secondary torsional shear deformation effects (STSDE). The bar is subjected to arbitrarily distributed or concentrated dynamic torsional loading along its length, while its edges are subjected to the most general torsional and warping boundary conditions. Apart from the angle of twist, the primary angle of twist per unit length is considered as an additional 1-D degree of freedom in order to account for the STSDE in the equations of motion of the bar. The warping shear stress distribution and the pertinent secondary torsional rigidity are computed by satisfying local equilibrium considerations under dynamic conditions without adhering to assumptions of Thin Tube Theory (TTT). By employing a distributed mass model system accounting for rotatory and warping inertia, an initial boundary value and two boundary value problems with respect to the variable along the bar time-dependent 1-D kinematical components, to the primary and secondary warping functions, respectively, are formulated. The latter are solved employing a pure BE method, requiring exclusively boundary discretization of the bar's cross section. The numerical solution of the aforementioned initial boundary value problem is performed through a BE method leading to a system of differential equations with displacement only unknowns, which is solved using an efficient direct time integration technique. Additionally, for the free vibrations case, a generalized eigenvalue problem is formulated through a similar BE technique. The accuracy and reliability of the results is assessed by FEM solutions employing solid or shell modelling. Both open- and closed-shaped cross section bars are examined and the necessity to include nonuniform torsional and STSD effects in the dynamic analysis of bars is demonstrated.
Spectroscopic analysis and control
Tate; , James D.; Reed, Christopher J.; Domke, Christopher H.; Le, Linh; Seasholtz, Mary Beth; Weber, Andy; Lipp, Charles
2017-04-18
Apparatus for spectroscopic analysis which includes a tunable diode laser spectrometer having a digital output signal and a digital computer for receiving the digital output signal from the spectrometer, the digital computer programmed to process the digital output signal using a multivariate regression algorithm. In addition, a spectroscopic method of analysis using such apparatus. Finally, a method for controlling an ethylene cracker hydrogenator.
NON-INVASIVE SPECTROSCOPIC ON-LINE METHODS TO MONITOR INDUSTRIAL PROCESSES
DEFF Research Database (Denmark)
Brooker, M. H.; Berg, Rolf W.
2003-01-01
and Raman spectroscopy to monitor discrete molecular species at concentrations on the 0.1% level or lower. A brief introduction to the art of modern vibrational spectroscopy is given, mainly by means of a list of important references, followed by a specific example (the liquid-liquid system CO2-water...
Fourier transform infrared spectroscopic study of truffles
Zhao, Dezhang; Liu, Gang; Song, Dingshan; Liu, Jian-hong; Zhou, Yilan; Ou, Jiaming; Sun, Shizhong
2006-01-01
Truffles are rare wild growing edible mushrooms belonging to Ascomycetes. In this paper, Fourier transform infrared (FTIR) spectroscopy was used to obtain vibrational spectra of truffles. The results show that the mushrooms exhibit characteristic spectra. The two strongest absorption bands appear at about 1077cm -1 and 1040 cm -1, which were described as C-O stretching in carbohydrate. The vibrational spectra indicate that the main compositions of the truffles are polysaccharide and protein. According to the characteristics bands and absorption ratios of spectra, different species of truffles can be discriminated. It is also found the great changes between moldy and healthy truffles, which the major differences are observed in the bands of protein. In addition, FTIR spectral differences are observed between the same species of truffles from different producing areas. It is showed that the FTIR spectroscopic method is valuable tool for rapid and nondestructive analysis of truffles prior to any extraction method used.
Energy Technology Data Exchange (ETDEWEB)
Ferguson, Michael James [Univ. of California, Berkeley, CA (United States)
2005-01-01
The ammonia synthesis reaction has been studied using single crystal model catalysis combined with sum frequency generation (SFG) vibrational spectroscopy. The adsorption of gases N_{2}, H_{2}, O_{2} and NH_{3} that play a role in ammonia synthesis have been studied on the Fe(111) crystal surface by sum frequency generation vibrational spectroscopy using an integrated Ultra-High Vacuum (UHV)/high-pressure system. SFG spectra are presented for the dissociation intermediates, NH_{2} (~3325 cm^{-1}) and NH (~3235 cm^{-1}) under high pressure of ammonia or equilibrium concentrations of reactants and products on Fe(111) surfaces. Special attention was paid to understand how potassium promotion of the iron catalyst affects the intermediates of ammonia synthesis. An Fe(111) surface promoted with 0.2 monolayers of potassium red shifts the vibrational frequencies of the reactive surface intermediates, NH and NH_{2}, providing evidence for weakened the nitrogen-hydrogen bonds relative to clean Fe(111). Spectral features of these surface intermediates persisted to higher temperatures for promoted iron surfaces than for clean Fe(111) surfaces implying that nitrogen-iron bonds are stronger for the promoted surface. The ratio of the NH to NH_{2} signal changed for promoted surfaces in the presence of equilibrium concentrations of reactants and products. The order of adding oxygen and potassium to promoted surfaces does not alter the spectra indicating that ammonia induces surface reconstruction of the catalyst to produce the same surface morphology. When oxygen is co-adsorbed with nitrogen, hydrogen, ammonia or potassium on Fe(111), a relative phase shift of the spectra occurs as compared to the presence of adsorbates on clean iron surfaces. Water adsorption on iron was also probed using SFG vibrational spectroscopy. For both H_{2}O and D_{2}O, the only spectral feature was in the range of
Free Vibration Characteristics of Cylindrical Shells Using a Wave Propagation Method
Directory of Open Access Journals (Sweden)
A. Ghoshal
2001-01-01
Full Text Available In the present paper, concept of a periodic structure is used to study the characteristics of the natural frequencies of a complete unstiffened cylindrical shell. A segment of the shell between two consecutive nodal points is chosen to be a periodic structural element. The present effort is to modify Mead and Bardell's approach to study the free vibration characteristics of unstiffened cylindrical shell. The Love-Timoshenko formulation for the strain energy is used in conjunction with Hamilton's principle to compute the natural propagation constants for two shell geometries and different circumferential nodal patterns employing Floquet's principle. The natural frequencies were obtained using Sengupta's method and were compared with those obtained from classical Arnold-Warburton's method. The results from the wave propagation method were found to compare identically with the classical methods, since both the methods lead to the exact solution of the same problem. Thus consideration of the shell segment between two consecutive nodal points as a periodic structure is validated. The variations of the phase constants at the lower bounding frequency for the first propagation band for different nodal patterns have been computed. The method is highly computationally efficient.
A local flexibility method for vibration-based damage localization and quantification
Reynders, Edwin; De Roeck, Guido
2010-06-01
A method for vibration-based damage localization and quantification, based on quasi-static flexibility, is presented. The experimentally determined flexibility matrix is combined with a virtual load that causes nonzero stresses in a small part of the structure, where a possible local stiffness change is investigated. It is shown that, if the strain-stress relationship for the load is proportional, the ratio of some combination of deformations before and after a stiffness change has occurred, equals the inverse local stiffness ratio. The method is therefore called local flexibility (LF) method. Since the quasi-static flexibility matrix can be composed directly from modal parameters, the LF method allows to determine local stiffness variations directly from measured modal parameters, even if they are determined from output-only data. Although the LF method is in principle generally applicable, the emphasis in this paper is on beam structures. The method is validated with simulation examples of damaged isostatic and hyperstatic beams, and experiments involving a reinforced concrete free-free beam and a three-span prestressed concrete bridge, that are both subjected to a progressive damage test.
Wang, Xiao Hu; Zheng, Chang Cheng; Ning, Ji Qiang
2016-01-01
Transition-metal dichalcogenides (TMDs) nanostructures including nanotubes and monolayers have attracted great interests in materials science, chemistry to condensed matter physics. We present an interesting study of the vibration modes in multi-walled tungsten sulfide (WS2) nanotubes prepared via sulfurizing tungsten oxide (WO3) nanowires which are investigated by confocal micro-Raman spectroscopy. The inter-layer vibration mode of WS2 nanotubes, A1g, is found to be sensitive to the diameter and curvature strain, while the in-plane vibration mode, E12g, is not. A1g mode frequency shows a redshift by 2.5 cm−1 for the multi-layered nanotubes with small outer-diameters, which is an outcome of the competition between the Van der Waals force stiffening and the curvature strain softening. We also show that the Raman peak intensity ratio is significantly different between the 1–2 wall layered nanotubes and monolayer flat sheets. PMID:27620879
Chain, Fernando E.; Ladetto, María Florencia; Grau, Alfredo; Catalán, César A. N.; Brandán, Silvia Antonia
2016-02-01
In the present work, the structural, topological and vibrational properties of four members of the N-benzylamides series derived from Maca (Lepidium meyenii) whose names are, N-benzylpentadecanamide, N-benzylhexadecanamide, N-benzylheptadecanamide and N-benzyloctadecanamide, were studied combining the FTIR, FT-Raman and 1H and 13C-NMR spectroscopies with density functional theory (DFT) and ONION calculations. Furthermore, the N-benzylacetamide, N-benzylpropilamide and N-benzyl hexanamide derivatives were also studied in order to compare their properties with those computed for the four macamides. These seven N-benzylamides series have a common structure, C8H8NO-R, being R the side chain [-(CH2)n-CH3] with a variable n number of CH2 groups. Here, the atomic charges, molecular electrostatic potentials, stabilization energies, topological properties of those macamides were analyzed as a function of the number of C atoms of the side chain while the frontier orbitals were used to compute the gap energies and some descriptors in order to predict their reactivities and behaviors in function of the longitude of the side chain. Here, the force fields, the complete vibrational assignments and the corresponding force constants were only reported for N-benzylacetamide, N-benzyl hexanamide and N-benzylpentadecanamide due to the high number of vibration normal modes that present the remains macamides.
Chain, Fernando; Iramain, Maximiliano Alberto; Grau, Alfredo; Catalán, César A. N.; Brandán, Silvia Antonia
2017-01-01
N-(3,4-dimethoxybenzyl)-hexadecanamide (DMH) was characterized by using Fourier Transform infrared (FT-IR) and Raman (FT-Raman), Ultraviolet- Visible (UV-Visible) and Hydrogen and Carbon Nuclear Magnetic Resonance (1H and 13C NMR) spectroscopies. The structural, electronic, topological and vibrational properties were evaluated in gas phase and in n-hexane employing ONIOM and self-consistent force field (SCRF) calculations. The atomic charges, molecular electrostatic potentials, stabilization energies and topological properties of DMH were analyzed and compared with those calculated for N-(3,4-dimethoxybenzyl)-acetamide (DMA) in order to evaluate the effect of the side chain on the properties of DMH. The reactivity and behavior of this alkamide were predicted by using the gap energies and some descriptors. Force fields and the corresponding force constants were reported for DMA only in gas phase and n-hexane due to the high number of vibration normal modes showed by DMH, while the complete vibrational assignments are presented for DMA and both forms of DMH. The comparisons between the experimental FTIR, FT-Raman, UV-Visible and 1H and 13C NMR spectra with the corresponding theoretical ones showed a reasonable concordance.
A simple method for designing structural models with closely spaced modes of vibration
Hallauer, W. L., Jr.; Weisshaar, T. A.; Shostak, A. G.
1978-01-01
A simple method for designing a mathematical model with closely spaced vibration modes is described. The design process begins with a reference model having specified geometry, continuous inertia and stiffness distributions, and degrees of freedom, all of which remain unchanged. Two natural frequencies of this model are then forced together by means of systematic perturbation of the model's discrete inertia and stiffness parameters. There is only one eigenvalue solution per design cycle, and the gradient vector is calculated directly from the resulting modal quantities. The minimization procedure employed is unconstrained. As applications, a cantilevered plane grid model with five degrees of freedom and a bending-torsion-oscillator with eleven degrees of freedom are treated.
Vibration analysis of composite pipes using the finite element method with B-spline wavelets
Energy Technology Data Exchange (ETDEWEB)
Oke, Wasiu A.; Khulief, Yehia A. [King Fahd University of Petroleum and Minerals, Dhahran (Saudi Arabia)
2016-02-15
A finite element formulation using the B-spline wavelets on the interval is developed for modeling the free vibrations of composite pipes. The composite FRP pipe element is treated as a beam element. The finite pipe element is constructed in the wavelet space and then transformed to the physical space. Detailed expressions of the mass and stiffness matrices are derived for the composite pipe using the Bspline scaling and wavelet functions. Both Euler-Bernoulli and Timoshenko beam theories are considered. The generalized eigenvalue problem is formulated and solved to obtain the modal characteristics of the composite pipe. The developed wavelet-based finite element discretization scheme utilizes significantly less elements compared to the conventional finite element method for modeling composite pipes. Numerical solutions are obtained to demonstrate the accuracy of the developed element, which is verified by comparisons with some available results in the literature.
Approximations to the Probability of Failure in Random Vibration by Integral Equation Methods
DEFF Research Database (Denmark)
Nielsen, Søren R.K.; Sørensen, John Dalsgaard
Close approximations to the first passage probability of failure in random vibration can be obtained by integral equation methods. A simple relation exists between the first passage probability density function and the distribution function for the time interval spent below a barrier before...... outcrossing. An integral equation for the probability density function of the time interval is formulated, and adequate approximations for the kernel are suggested. The kernel approximation results in approximate solutions for the probability density function of the time interval, and hence for the first...... passage probability density. The results of the theory agree well with simulation results for narrow banded processes dominated by a single frequency, as well as for bimodal processes with 2 dominating frequencies in the structural response....
Petrenko, Taras; Rauhut, Guntram
2017-03-28
Vibrational configuration interaction theory is a common method for calculating vibrational levels and associated IR and Raman spectra of small and medium-sized molecules. When combined with appropriate configuration selection procedures, the method allows the treatment of configuration spaces with up to 1010 configurations. In general, this approach pursues the construction of the eigenstates with significant contributions of physically relevant configurations. The corresponding eigenfunctions are evaluated in the subspace of selected configurations. However, it can easily reach the dimension which is not tractable for conventional eigenvalue solvers. Although Davidson and Lanczos methods are the methods of choice for calculating exterior eigenvalues, they usually fall into stagnation when applied to interior states. The latter are commonly treated by the Jacobi-Davidson method. This approach in conjunction with matrix factorization for solving the correction equation (CE) is prohibitive for larger problems, and it has limited efficiency if the solution of the CE is based on Krylov's subspace algorithms. We propose an iterative subspace method that targets the eigenvectors with significant contributions to a given reference vector and is based on the optimality condition for the residual norm corresponding to the error in the solution vector. The subspace extraction and expansion are modified according to these principles which allow very efficient calculation of interior vibrational states with a strong multireference character in different vibrational structure problems. The convergence behavior of the method and its performance in comparison with the aforementioned algorithms are investigated in a set of benchmark calculations.
Petrenko, Taras; Rauhut, Guntram
2017-03-01
Vibrational configuration interaction theory is a common method for calculating vibrational levels and associated IR and Raman spectra of small and medium-sized molecules. When combined with appropriate configuration selection procedures, the method allows the treatment of configuration spaces with up to 1010 configurations. In general, this approach pursues the construction of the eigenstates with significant contributions of physically relevant configurations. The corresponding eigenfunctions are evaluated in the subspace of selected configurations. However, it can easily reach the dimension which is not tractable for conventional eigenvalue solvers. Although Davidson and Lanczos methods are the methods of choice for calculating exterior eigenvalues, they usually fall into stagnation when applied to interior states. The latter are commonly treated by the Jacobi-Davidson method. This approach in conjunction with matrix factorization for solving the correction equation (CE) is prohibitive for larger problems, and it has limited efficiency if the solution of the CE is based on Krylov's subspace algorithms. We propose an iterative subspace method that targets the eigenvectors with significant contributions to a given reference vector and is based on the optimality condition for the residual norm corresponding to the error in the solution vector. The subspace extraction and expansion are modified according to these principles which allow very efficient calculation of interior vibrational states with a strong multireference character in different vibrational structure problems. The convergence behavior of the method and its performance in comparison with the aforementioned algorithms are investigated in a set of benchmark calculations.
Energy Technology Data Exchange (ETDEWEB)
Balci, Murat [Dept. of Mechanical Engineering, Bayburt University, Bayburt (Turkmenistan); Gundogdu, Omer [Dept. of Mechanical Engineering, Ataturk University, Erzurum (Turkmenistan)
2017-01-15
In this study, estimation of some physical properties of a laminated composite plate was conducted via the inverse vibration problem. Laminated composite plate was modelled and simulated to obtain vibration responses for different length-to-thickness ratio in ANSYS. Furthermore, a numerical finite element model was developed for the laminated composite utilizing the Kirchhoff plate theory and programmed in MATLAB for simulations. Optimizing the difference between these two vibration responses, inverse vibration problem was solved to obtain some of the physical properties of the laminated composite using genetic algorithms. The estimated parameters are compared with the theoretical results, and a very good correspondence was observed.
Energy Technology Data Exchange (ETDEWEB)
Granger, S.; Perotin, L. [Electricite de France (EDF), 78 - Chatou (France)
1997-12-31
Maintaining the PWR components under reliable operating conditions requires a complex design to prevent various damaging processes, including fatigue and wear problems due to flow-induced vibration. In many practical situations, it is difficult, if not impossible, to perform direct measurements or calculations of the external forces acting on vibrating structures. Instead, vibrational responses can often be conveniently measured. This paper presents an inverse method for estimating a distributed random excitation from the measurement of the structural response at a number of discrete points. This paper is devoted to the presentation of the theoretical development. The force identification method is based on a modal model for the structure and a spatial orthonormal decomposition of the excitation field. The estimation of the Fourier coefficients of this orthonormal expansion is presented. As this problem turns out to be ill-posed, a regularization process is introduced. The minimization problem associated to this process is then formulated and its solutions is developed. (author) 17 refs.
Xie, Shangran; Zhang, Min; Li, Yanhe; Liao, Yanbiao
2011-05-01
Dual Mach-Zehnder interferometric vibration sensor is an appropriate solution for submarine cable security application. While in this application the detected vibration signal is always narrow-bandwidth and short-duration subject to environmental constraints, which makes correlation based vibration positioning algorithm a poor robustness to noise. A preprocessing method focusing on expanding signal 3dB bandwidth before correlation is proposed in purpose of reducing ultimate positioning mean square error. A high pass filter is imposed to enhance the weight of high frequency components by attenuating low frequency main lobe. Field test results indicate a significant positioning error reduction when using this novel method as long as the cutoff frequency of high pass filter is selected in a valid region where positive effect of bandwidth extension is larger than effect of SNR reduction, and MSE reduction value in valid region agrees well with theoretical prediction.
Horio, Takehiko; Yasuda, Masatoshi; Matsusaka, Shuji
2014-10-01
Powder flowability of microcrystalline cellulose particles having different particle shapes, whose aspect ratios ranged from 1.8 to 6.4, was measured using the vibration shear tube method. Particles lubricated with magnesium stearate were also investigated in order to evaluate the effect of surface modification on powder flowability. Particles were discharged through a narrow gap between a vibrating tube edge and a flat bottom surface, where each particle experienced high shear forces, thus, overcoming adhesion and friction forces. Vibration amplitude was increased at a constant rate during measurement and the masses of the discharged particles were measured at consistent time intervals. Flowability profiles, i.e., the relationships between the mass flow rates of the discharged particles and their vibration accelerations, were obtained from these measurements. Critical vibration accelerations and characteristic mass flow rates were then determined from flowability profiles in order to evaluate static and dynamic friction properties. The results were compared with those obtained using conventional methods. It was found that angle of repose and compressibility were related to static and dynamic friction properties. Furthermore, it was found that particle aspect ratio more significantly affects powder flowability than does lubrication with magnesium stearate. Copyright © 2014 Elsevier B.V. All rights reserved.
Directory of Open Access Journals (Sweden)
Anatoliy Alexandrovich Bogoyavlenskiy
2017-01-01
Full Text Available On the basis of system approach the structure of the aviation activity areas on air transport related to monitoring and measurements of vibration parameters is presented.The technology analysis of laboratory tests of the onboard equipment control of vibration parameters is carried out. The issues related to ensuring the unity of measurements of vibration parameters are researched and summarized.While dealing with the works on metrological certification described in the article, the risks arising from aviation activity on air transport are taken into account. The certification methods of measuring channels of vibration parametersused on stands for testing GTE at the repairing of aircraft engines are developed. The methods are implemented when con- ducting initial and periodic certifications of test benches for twelve types of aircraft GTE in repair organizations. The reliability of the results of the conducted research due to the fact that they were carried out with the use of certified measure- ment equipment, included in the State register of measuring instruments. The research is conducted for a sufficiently high statistical confidence level with the boundaries 0.95. The studies have shown that running on air transport measurements of vibration parameters are metrologically se- cured, the unity of measurements and their traceability from the national primary reference to special measuring instru- ments, test equipment, and onboard controls of the aircraft is maintained.
E. Yari; H. Ghassemi
2016-01-01
The main objective of this paper is to provide an applied algorithm for analyzing propeller-shaft vibrations in marine vessels. Firstly an underwater marine vehicle has been analyzed at different speed in unsteady condition using the finite volume method. Based on the results of this analysis, flow field of marine vehicle (wake of stern) and velocity inlet to the marine propeller is extracted at different times. Propeller inlet flow field is applied in the boundary element code and usin...
Svinkin, Mark R.
2016-12-01
The authors suggested a hybrid method for modeling the time history of structural vibrations triggered by impact dynamic loads from construction equipment and blasting, and they stated, "In this work, a hybrid method has been proposed to calculate the theoretical seismograms of structural vibrations. The word "hybrid" denotes a combination of field measurements and computer simulations. Then, based on nonlinear system theory, a novel method is proposed to predict the signal induced by impact loading".
van Vaals, J J; Bergman, A H; den Boef, J H; van den Boogert, H J; van Gerwen, P H
1991-05-01
A versatile method for localized (1H) NMR spectroscopy is presented. The method intrinsically combines B0-based spatial localization with the possibility of water suppression and spectral editing. With this sequence it is feasible to localize not only single spectra but also phase-encoded images and spectroscopic images. The technique essentially integrates the "Hahn spin-echo" with the "stimulated echo" sequence and is therefore called ACE (acquiring combined echoes). It realizes water-suppressed three-dimensional localization in a single shot and can be used for localized shimming. Studies in which the new method is applied to phantoms with metabolites diluted at low concentrations are presented. Discrimination between lactate and alanine, employing an adapted spectral editing method with complete inversion, combined with simultaneous water suppression and localization of a 0.06-cc volume is shown. The suppression of signals from outside the selected volume is greater than or equal to 24,000. Also, the method is demonstrated by in vivo experiments at 6.3 T. Localized water-suppressed 1H spectra are obtained completely noninvasively, leaving scalp and fur intact, from well-defined volumes of 0.15 cc in the brain of a living rat. Water-suppressed spectroscopic imaging over a localized volume with "body" coil excitation and noninvasive surface coil detection yielded spectra from voxels as small as 25 microliters in the in vivo rat brain.
A simple method for enhanced vibration-based structural health monitoring
Energy Technology Data Exchange (ETDEWEB)
Guechaichia, A; Trendafilova, I, E-mail: abdelhamid.guechaichia@strath.ac.uk [Department of Mechanical Engineering University of Strathclyde, James Weir Building, 75 Montrose street, Glasgow, G1 IXJ (United Kingdom)
2011-07-19
This study suggests a novel method for structural vibration-based health monitoring for beams which only utilises the first natural frequency of the beam in order to detect and localise a defect. The method is based on the application of a static force in different positions along the beam. It is shown that the application of a static force on a damaged beam induces stresses at the defect which in turn cause changes in the structural natural frequencies. A very simple procedure for damage detection is suggested which uses a static force applied in just one point, in the middle of the beam. Localisation is made using two additional application points of the static force. Damage is modelled as a small notch through the whole width of the beam. The method is demonstrated and validated numerically, using a finite element model of the beam, and experimentally for a simply supported beam. Our results show that the frequency variation with the change of the force application point can be used to detect and in the same time localize very precisely even a very small defect. The method can be extended for health monitoring of other more complicated structures.
Fuzzy norm method for evaluating random vibration of airborne platform from limited PSD data
Directory of Open Access Journals (Sweden)
Wang Zhongyu
2014-12-01
Full Text Available For random vibration of airborne platform, the accurate evaluation is a key indicator to ensure normal operation of airborne equipment in flight. However, only limited power spectral density (PSD data can be obtained at the stage of flight test. Thus, those conventional evaluation methods cannot be employed when the distribution characteristics and priori information are unknown. In this paper, the fuzzy norm method (FNM is proposed which combines the advantages of fuzzy theory and norm theory. The proposed method can deeply dig system information from limited data, which probability distribution is not taken into account. Firstly, the FNM is employed to evaluate variable interval and expanded uncertainty from limited PSD data, and the performance of FNM is demonstrated by confidence level, reliability and computing accuracy of expanded uncertainty. In addition, the optimal fuzzy parameters are discussed to meet the requirements of aviation standards and metrological practice. Finally, computer simulation is used to prove the adaptability of FNM. Compared with statistical methods, FNM has superiority for evaluating expanded uncertainty from limited data. The results show that the reliability of calculation and evaluation is superior to 95%.
Vibration-Based Adaptive Novelty Detection Method for Monitoring Faults in a Kinematic Chain
Directory of Open Access Journals (Sweden)
Jesus Adolfo Cariño-Corrales
2016-01-01
Full Text Available This paper presents an adaptive novelty detection methodology applied to a kinematic chain for the monitoring of faults. The proposed approach has the premise that only information of the healthy operation of the machine is initially available and fault scenarios will eventually develop. This approach aims to cover some of the challenges presented when condition monitoring is applied under a continuous learning framework. The structure of the method is divided into two recursive stages: first, an offline stage for initialization and retraining of the feature reduction and novelty detection modules and, second, an online monitoring stage to continuously assess the condition of the machine. Contrary to classical static feature reduction approaches, the proposed method reformulates the features by employing first a Laplacian Score ranking and then the Fisher Score ranking for retraining. The proposed methodology is validated experimentally by monitoring the vibration measurements of a kinematic chain driven by an induction motor. Two faults are induced in the motor to validate the method performance to detect anomalies and adapt the feature reduction and novelty detection modules to the new information. The obtained results show the advantages of employing an adaptive approach for novelty detection and feature reduction making the proposed method suitable for industrial machinery diagnosis applications.
Directory of Open Access Journals (Sweden)
Dong Tang
2016-03-01
Full Text Available This article is concerned with free vibration analysis of open circular cylindrical shells with either the two straight edges or the two curved edges simply supported and the remaining two edges supported by arbitrary classical boundary conditions. An analytical solution of the traveling wave form along the simply supported edges and the standing wave form along the remaining two edges is obtained based on the Flügge thin shell theory. With such a unidirectional traveling wave form solution, the method of reverberation-ray matrix is introduced to derive the equation of natural frequencies of the open circular cylindrical shell with various boundary conditions. Then, the golden section search algorithm is employed to obtain the natural frequencies of the open circular cylindrical shell. The calculation results are compared with those obtained by the finite element method and the method in available literature. Finally, the natural frequencies of the open circular cylindrical shell with various boundary conditions are calculated and the effects of boundary conditions on the natural frequencies are examined. The calculation results can be used as benchmark values for researchers to check their numerical methods and for engineers to design thin structures with shell components.
Free-Vibration Analysis of Rotating Beams by a Variable-Order Finite-Element Method
Hodges, Dewey H.; Rutkowski, Michael J.
1981-01-01
The free vibration of rotating beams is analyzed by means of a finite-element method of variable order. This method entails displacement functions that are a complete power series of a variable number of terms. The terms are arranged so that the generalized coordinates are composed of displacements and slopes at the element extremities and, additionally, displacements at certain points within the element. The displacement is assumed to be analytic within an element and thus can be approximated to any degree of accuracy desired by a complete power series. Numerical results are presented for uniform beams with zero and nonzero hub radii, tapered beams, and a nonuniform beam with discontinuities. Since the present method reduces to a conventional beam finite-element method for a cubic displacement function, the results are compared and found to be superior to the conventional results in terms of accuracy for a given number of degrees of freedom. Indeed, essentially exact eigenvalues and eigenvectors are obtained with this technique, which is far more rapidly convergent than other approaches in the literature.
Melzer, J
1976-01-01
During the preparation of this compilation, many people contributed; the compilers wish to thank all of them. In particular they appreciate the efforts of V. Gilbertson, the manuscript typist, and those of K. C. Bregand, J. A. Kiley, and W. H. McPherson, who gave editorial assistance. They would like to thank Dr. J. R. Schwartz for his cooperation and encouragement. In addition, they extend their grati tude to Dr. L. Wilson of the Air Force Weapons Laboratory, who gave the initial impetus to this project. v Contents I. I ntroduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 . . . . . . . . . . . . . . . . 11. Organization ofthe Spectroscopic Table. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Methods of Production and Experimental Technique . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Band Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2...
Directory of Open Access Journals (Sweden)
Hongrui Cao
2012-06-01
Full Text Available Bearing defects are one of the most important mechanical sources for vibration and noise generation in machine tool spindles. In this study, an integrated finite element (FE model is proposed to predict the vibration responses of a spindle bearing system with localized bearing defects and then the sensor placement for better detection of bearing faults is optimized. A nonlinear bearing model is developed based on Jones’ bearing theory, while the drawbar, shaft and housing are modeled as Timoshenko’s beam. The bearing model is then integrated into the FE model of drawbar/shaft/housing by assembling equations of motion. The Newmark time integration method is used to solve the vibration responses numerically. The FE model of the spindle-bearing system was verified by conducting dynamic tests. Then, the localized bearing defects were modeled and vibration responses generated by the outer ring defect were simulated as an illustration. The optimization scheme of the sensor placement was carried out on the test spindle. The results proved that, the optimal sensor placement depends on the vibration modes under different boundary conditions and the transfer path between the excitation and the response.
Multi-sensor information fusion method for vibration fault diagnosis of rolling bearing
Jiao, Jing; Yue, Jianhai; Pei, Di
2017-10-01
Bearing is a key element in high-speed electric multiple unit (EMU) and any defect of it can cause huge malfunctioning of EMU under high operation speed. This paper presents a new method for bearing fault diagnosis based on least square support vector machine (LS-SVM) in feature-level fusion and Dempster-Shafer (D-S) evidence theory in decision-level fusion which were used to solve the problems about low detection accuracy, difficulty in extracting sensitive characteristics and unstable diagnosis system of single-sensor in rolling bearing fault diagnosis. Wavelet de-nosing technique was used for removing the signal noises. LS-SVM was used to make pattern recognition of the bearing vibration signal, and then fusion process was made according to the D-S evidence theory, so as to realize recognition of bearing fault. The results indicated that the data fusion method improved the performance of the intelligent approach in rolling bearing fault detection significantly. Moreover, the results showed that this method can efficiently improve the accuracy of fault diagnosis.
Directory of Open Access Journals (Sweden)
Wanyou Li
2016-01-01
Full Text Available An improved Fourier expansion-based differential quadrature (DQ algorithm is proposed to study the free vibration behavior of truncated conical shells with different boundary conditions. The original function is expressed as the Fourier cosine series combined with close-form auxiliary functions. Those auxiliary functions are introduced to ensure and accelerate the convergence of series expansion. The grid points are uniformly distributed along the space. The weighting coefficients in the DQ method are easily obtained by the inverse of the coefficient matrix. The derivatives in both the governing equations and the boundaries are discretized by the DQ method. Natural frequencies and modal shapes can be easily obtained by solving the numerical eigenvalue equations. The accuracy and stability of this proposed method are validated against the results in the literature and a very good agreement is observed. The centrosymmetric properties of these newly proposed weighting coefficients are also validated. Studies on the effects of semivertex angle and the ratio of length to radius are reported.
Free vibration characteristics of multiple load path blades by the transfer matrix method
Murthy, V. R.; Joshi, Arun M.
1986-01-01
The determination of free vibrational characteristics is basic to any dynamic design, and these characteristics can form the basis for aeroelastic stability analyses. Conventional helicopter blades are typically idealized as single-load-path blades, and the transfer matrix method is well suited to analyze such blades. Several current helicopter dynamic programs employ transfer matrices to analyze the rotor blades. In this paper, however, the transfer matrix method is extended to treat multiple-load-path blades, without resorting to an equivalent single-load-path approximation. With such an extension, these current rotor dynamic programs which employ the transfer matrix method can be modified with relative ease to account for the multiple load paths. Unlike the conventional blades, the multiple-load-path blades require the introduction of the axial degree-of-freedom into the solution process to account for the differential axial displacements of the different load paths. The transfer matrix formulation is validated through comparison with the finite-element solutions.
Bostic, Susan W.; Fulton, Robert E.
1987-01-01
Eigenvalue analyses of complex structures is a computationally intensive task which can benefit significantly from new and impending parallel computers. This study reports on a parallel computer implementation of the Lanczos method for free vibration analysis. The approach used here subdivides the major Lanczos calculation tasks into subtasks and introduces parallelism down to the subtask levels such as matrix decomposition and forward/backward substitution. The method was implemented on a commercial parallel computer and results were obtained for a long flexible space structure. While parallel computing efficiency is problem and computer dependent, the efficiency for the Lanczos method was good for a moderate number of processors for the test problem. The greatest reduction in time was realized for the decomposition of the stiffness matrix, a calculation which took 70 percent of the time in the sequential program and which took 25 percent of the time on eight processors. For a sample calculation of the twenty lowest frequencies of a 486 degree of freedom problem, the total sequential computing time was reduced by almost a factor of ten using 16 processors.
Toossi, Mostafa; Weisenburger, Richard; Hashemi-Kia, Mostafa
1993-01-01
This paper presents a summary of some of the work performed by McDonnell Douglas Helicopter Company under NASA Langley-sponsored rotorcraft structural dynamics program known as DAMVIBS (Design Analysis Methods for VIBrationS). A set of guidelines which is applicable to dynamic modeling, analysis, testing, and correlation of both helicopter airframes and a large variety of structural finite element models is presented. Utilization of these guidelines and the key features of their applications to vibration modeling of helicopter airframes are discussed. Correlation studies with the test data, together with the development and applications of a set of efficient finite element model checkout procedures, are demonstrated on a large helicopter airframe finite element model. Finally, the lessons learned and the benefits resulting from this program are summarized.
Jalaja, K.; Al-Alshaikh, Monirah A.; Mary, Y. Sheena; Panicker, C. Yohannan; El-Emam, Ali A.; Temiz-Arpaci, Ozlem; Alsenoy, C. Van
2017-11-01
The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of 2-[4-(4-phenylbutanamido)phenyl]-5-ethylsulphonyl-benzoxazole have been investigated experimentally and theoretically using Gaussian09 software. The wavenumbers were assigned by potential energy distribution and the frontier molecular orbital analysis is 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 MEP analysis shows that the negative electrostatic potential regions are mainly localized over the oxygen's of the carbonyl and sulfonyl groups and nitrogen atom of the benzoxazole ring and are possible sites for electrophilic attack and the positive regions are localized over the NH group as possible sites for nucleophilic attack. From the molecular docking study, the ligand binds at the active sites of the protein by weak non-covalent interactions most prominent of which are H-bonding, cation-π and sigma-π interactions.
Li, Ying-Sing; Yao, Qi-Zheng; Wang, Zhao-Hui; Cheng, Jingcai; Truong, Tuyen Thi T.
2015-05-01
We have prepared N1-ethyl-5‧-bromo-7-azaindirubin-3‧-oxime due to its potential for being a pharmaceutical. Infrared and Raman spectra have been recorded and vibrational assignments have been suggested based mainly on our previous vibrational investigation of N1-isopropyl-5‧-chloro-7-azaindirubin-3‧-oxime and on group characteristic frequencies. Temperature variation study has revealed the presence of conformers due to the internal rotation of ethyl group. IR spectra collected for N1-ethyl-7-azaindirubin-3‧-oxime have shown rather similar spectral features with that of N1-ethyl-5‧-bromo-7-azaindirubin-3‧-oxime. IR spectra of these compounds have revealed the association through hydrogen bonding in the solid state. IR spectra recorded for these samples after annealing at high temperatures indicated the thermal conversion temperature to be lowered than 270 °C. Results from thermal analyses have determined the beginning decomposition temperatures to be 250 °C and the decomposition enthalpies to be 94 kJ/mol for both N1-ethyl-5‧-bromo-7-azaindirubin-3‧-oxime and N1-ethyl-7-azaindirubin-3‧-oxime.
Beegum, Shargina; Mary, Y. Sheena; Varghese, Hema Tresa; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Zitko, Jan; Dolezal, Martin; Van Alsenoy, C.
2017-03-01
Using density functional theory technique in the B3LYP approximation and cc-pVDZ (5D, 7F) basis set, the molecular structural parameters and vibrational wave numbers of two cyanopyrazine-2-carboxamide derivatives have been investigated. On the basis of potential energy distribution detailed vibrational assignments of observed FT-IR and FT-Raman bands have been proposed. Using molecular electrostatic potential map relative reactivities towards electrophilic and nucleophilic attack are predicted. The first and second hyperpolarizabilities are calculated and the first hyperpolarizability of the title compounds are greater than that of the standard NLO material urea. Molecular studies reveal that the predicted binding affinities of the best poses were -8.7 kcal/mol for BACPC, -9.0 kcal/mol for CBACPC, and -8.8 kcal/mol for the original inhibitor. Efforts were made in order to investigate local reactivity properties of title compounds as well. In order to do so we have calculated average local ionization energy (ALIE) surfaces, Fukui functions, bond dissociation energies (BDE) (within the framework of DFT calculations) and radial distribution functions (RDF) (within the molecular dynamics simulations). ALIE surfaces and Fukui functions gave us initial information on the site reactivity towards electrophilic and nucleophilic attacks. BDE indicated locations that might be prone to autoxidation mechanism, while RDF indicated which atoms of title molecules are having pronounced interactions with water.
Fiber optic spectroscopic digital imaging sensor and method for flame properties monitoring
Zelepouga, Serguei A [Hoffman Estates, IL; Rue, David M [Chicago, IL; Saveliev, Alexei V [Chicago, IL
2011-03-15
A system for real-time monitoring of flame properties in combustors and gasifiers which includes an imaging fiber optic bundle having a light receiving end and a light output end and a spectroscopic imaging system operably connected with the light output end of the imaging fiber optic bundle. Focusing of the light received by the light receiving end of the imaging fiber optic bundle by a wall disposed between the light receiving end of the fiber optic bundle and a light source, which wall forms a pinhole opening aligned with the light receiving end.
Fortenberry, Ryan C.; Huang, Xinchuan; Crawford, T. Daniel; Lee, Timothy J.
2013-07-01
It has been shown that rotational lines observed in the Horsehead nebula photodissociation region (PDR) are probably not caused by l-C3H+, as was originally suggested. In the search for viable alternative candidate carriers, quartic force fields are employed here to provide highly accurate rotational constants, as well as fundamental vibrational frequencies, for another candidate carrier: 1 1 A' C3H-. The ab initio computed spectroscopic constants provided in this work are, compared to those necessary to define the observed lines, as accurate as the computed spectroscopic constants for many of the known interstellar anions. Additionally, the computed D eff for C3H- is three times closer to the D deduced from the observed Horsehead nebula lines relative to l-C3H+. As a result, 1 1 A' C3H- is a more viable candidate for these observed rotational transitions. It has been previously proposed that at least C6H- may be present in the Horsehead nebular PDR formed by way of radiative attachment through its dipole-bound excited state. C3H- could form in a similar way through its dipole-bound state, but its valence excited state increases the number of relaxation pathways possible to reach the ground electronic state. In turn, the rate of formation for C3H- could be greater than the rate of its destruction. C3H- would be the seventh confirmed interstellar anion detected within the past decade and the first C n H- molecular anion with an odd n.
Acute Effect of Lower-Body Vibration as a Recovery Method After Fatiguing Exercise
Directory of Open Access Journals (Sweden)
Svetlana Nepocatych
2015-09-01
Full Text Available The purpose of this study was to compare three recovery methods: control (CON, lower-body vibration (LBV and LBV+ local muscle cooling (LBVC on lower-body performance, perceived recovery, and muscle soreness. Physically active male volunteers (n=8 in a repeated-measures, counterbalanced design, completed three sets of squats to fatigue, each recovery treatment, and two Wingate Anaerobic Tests. Rating of perceived exertion (RPE, and heart rate (HR were measured after fatiguing exercise, recovery treatment and Wingate Anaerobic tests. Peak and mean power, fatigue index, Delayed Onset Muscle Soreness (DOMS, and comfort levels were compared between each treatment. In Wingate 1, no significant differences (p=0.42 were found among CON, LBV, or LBVC regarding peak power (1119±239, 1097±225, and 1146±260 W, respectively, mean power (p=0.32, or fatigue index (p=0.47. In Wingate 2, no significant (p=0.17 differences were found among CON, LBV, or LBVC regarding peak power (1042±228, 1078±233, and 1110±268 W, respectively, mean power (p=0.38, or fatigue index (p=0.15. A significantly better (p=0.01 perceived recovery was observed after LBV (6±1 and LBVC (6±1 compared to CON (4±1. The study findings support psychological but not performance enhancing benefits after the use of LBV and LBVC as recovery methods.
A Large Span Crossbeam Vibration Frequencies Analysis Based on an Analogous Beam Method
Directory of Open Access Journals (Sweden)
Zhifeng Liu
2013-01-01
Full Text Available The novel method of an analogous beam is studied, which the flexural rigidity and mass per unit length correspond was described as the reciprocal of the mass per unit and the reciprocal of the flexural rigidity of the beam. It is shown that both beams possess the same natural frequencies of flexural vibration. In order to approximate calculation of these frequencies, the continuously distributed mass of the original beam is substituted for a number of concentrated masses. The analogous beam then becomes a chain of rigid links connected by pins and equipped with springs restraining the relative rotation of adjacent links. The equations of motion for the analogous beam can be solved by a procedure which consists of assuming a value for the natural frequency and calculating the deflections successively from one end of the beam to the other. Under normal circumstances, there will be a certain error, and one boundary condition will not be satisfied. The procedure is repeated with different values of the frequency until the error is removed. The method is illustrated by an example of a Crossbeam for which the fundamental frequency is found.
Nagy, Péter R.; Surján, Péter R.; Szabados, Ágnes
2014-01-01
Cross sections of inelastic light scattering accompanied by vibronic excitation in large conjugated carbon structures is assessed at the π-electron level. Intensities of Raman and vibrational Raman optical activity (VROA) spectra of fullerenes are computed, relying on a single electron per atom. When considering only first neighbor terms in the Hamiltonian (a tight-binding (TB) type or Hückel-model), Raman intensities are captured remarkably well, based on comparison with frequency-dependent linear response of the self-consistent field (SCF) method. Resorting to π-electron levels when computing spectral intensities brings a beneficial reduction in computational cost as compared to linear response SCF. At difference with total intensities, the first neighbor TB model is found inadequate for giving the left and right circularly polarized components of the scattered light, especially when the molecular surface is highly curved. To step beyond first neighbor approximation, an effective π-electron Hamiltonian, including interaction of all sites is derived from the all-electron Fockian, in the spirit of the Bloch-equation. Chiroptical cross-sections computed by this novel π-electron method improve upon first-neighbor TB considerably, with no increase in computational cost. Computed VROA spectra of chiral fullerenes, such as C76 and C28, are reported for the first time, both by conventional linear response SCF and effective π-electron models.
Endres, Christian; Caselli, Paola; Martin-Drumel, Marie-Aline; McCarthy, Michael C.; Pirali, Olivier; Wehres, Nadine; Schlemmer, Stephan; Thorwirth, Sven
2016-06-01
Vibrational spectra of small organic nitriles, propionitrile and n-butyronitrile, have been investigated at high spectral resolution at the French national synchroton facility SOLEIL using Fourier-transform far-infrared spectroscopy (< 700 cm-1). The Automated Spectral Assignment Procedure (ASAP) has been used for line assignement and accurate determination of rotational level energies, in particular, of the ν20=1 and the ν12=1 states of propionitrile. The analysis does not only confirm the applicability of the ASAP in the treatment of (dense) high-resolution infrared spectra but also reveals some of its limitations which will be discussed in some detail. M. A. Martin-Drumel, C. P. Endres, O. Zingsheim, T. Salomon, J. van Wijngaarden, O. Pirali, S. Gruet, F. Lewen, S. Schlemmer, M. C. McCarthy, and S. Thorwirth 2015, J. Mol. Spectrosc. 315, 72
Molecular docking, spectroscopic studies and quantum calculations on nootropic drug.
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.
National Research Council Canada - National Science Library
Xue, Hongtao; Li, Zhongxing; Wang, Huaqing; Chen, Peng
2014-01-01
...), possibility theory, and Dempster-Shafer theory (DST) on the basis of the vibration signals, to diagnose frequent faults in the centrifugal pump at an early stage, such as cavitation, impeller unbalance, and shaft misalignment...
Vibration Reduction Methods and Techniques for Rotorcraft Utilizing On-Blade Active Control Project
National Aeronautics and Space Administration — Rotor blades adapted for vibration control have the added benefit of extended blade and rotor life, as well as improved passenger comfort. Approaches that have been...
Directory of Open Access Journals (Sweden)
Zhiping Zeng
2015-01-01
Full Text Available This paper investigates the random vibration and the dynamic reliability of operation stability of train moving over slab track on bridge under track irregularities and earthquakes by the pseudoexcitation method (PEM. Each vehicle is modeled by multibody dynamics. The track and bridge is simulated by a rail-slab-girder-pier interaction finite element model. The coupling equations of motion are established based on the wheel-rail interaction relationship. The random excitations of the track irregularities and seismic accelerations are transformed into a series of deterministic pseudoexcitations by PEM. The time-dependent power spectral densities (PSDs of the random vibration of the system are obtained by step-by-step integration method, and the corresponding dynamic reliability is estimated based on the first-passage failure criterion. A case study is then presented in which a high-speed train moves over a slab track resting on a simply supported girder bridge. The PSD characteristics of the random vibration of the bridge and train are analyzed, the influence of the wheel-rail-bridge interaction models on the random vibration of the bridge and train is discussed, and furthermore the influence of train speed, earthquake intensity, and pier height on the dynamic reliability of train operation stability is studied.
Tunable Passive Vibration Suppressor
Boechler, Nicholas (Inventor); Dillon, Robert Peter (Inventor); Daraio, Chiara (Inventor); Davis, Gregory L. (Inventor); Shapiro, Andrew A. (Inventor); Borgonia, John Paul C. (Inventor); Kahn, Daniel Louis (Inventor)
2016-01-01
An apparatus and method for vibration suppression using a granular particle chain. The granular particle chain is statically compressed and the end particles of the chain are attached to a payload and vibration source. The properties of the granular particles along with the amount of static compression are chosen to provide desired filtering of vibrations.
Cronkhite, James D.
1993-01-01
Accurate vibration prediction for helicopter airframes is needed to 'fly from the drawing board' without costly development testing to solve vibration problems. The principal analytical tool for vibration prediction within the U.S. helicopter industry is the NASTRAN finite element analysis. Under the NASA DAMVIBS research program, Bell conducted NASTRAN modeling, ground vibration testing, and correlations of both metallic (AH-1G) and composite (ACAP) airframes. The objectives of the program were to assess NASTRAN airframe vibration correlations, to investigate contributors to poor agreement, and to improve modeling techniques. In the past, there has been low confidence in higher frequency vibration prediction for helicopters that have multibladed rotors (three or more blades) with predominant excitation frequencies typically above 15 Hz. Bell's findings under the DAMVIBS program, discussed in this paper, included the following: (1) accuracy of finite element models (FEM) for composite and metallic airframes generally were found to be comparable; (2) more detail is needed in the FEM to improve higher frequency prediction; (3) secondary structure not normally included in the FEM can provide significant stiffening; (4) damping can significantly affect phase response at higher frequencies; and (5) future work is needed in the areas of determination of rotor-induced vibratory loads and optimization.
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.
Automatic diagnosis of melanoma using machine learning methods on a spectroscopic system.
Li, Lin; Zhang, Qizhi; Ding, Yihua; Jiang, Huabei; Thiers, Bruce H; Wang, James Z
2014-10-13
Early and accurate diagnosis of melanoma, the deadliest type of skin cancer, has the potential to reduce morbidity and mortality rate. However, early diagnosis of melanoma is not trivial even for experienced dermatologists, as it needs sampling and laboratory tests which can be extremely complex and subjective. The accuracy of clinical diagnosis of melanoma is also an issue especially in distinguishing between melanoma and mole. To solve these problems, this paper presents an approach that makes non-subjective judgements based on quantitative measures for automatic diagnosis of melanoma. Our approach involves image acquisition, image processing, feature extraction, and classification. 187 images (19 malignant melanoma and 168 benign lesions) were collected in a clinic by a spectroscopic device that combines single-scattered, polarized light spectroscopy with multiple-scattered, un-polarized light spectroscopy. After noise reduction and image normalization, features were extracted based on statistical measurements (i.e. mean, standard deviation, mean absolute deviation, L1 norm, and L2 norm) of image pixel intensities to characterize the pattern of melanoma. Finally, these features were fed into certain classifiers to train learning models for classification. We adopted three classifiers - artificial neural network, naïve bayes, and k-nearest neighbour to evaluate our approach separately. The naive bayes classifier achieved the best performance - 89% accuracy, 89% sensitivity and 89% specificity, which was integrated with our approach in a desktop application running on the spectroscopic system for diagnosis of melanoma. Our work has two strengths. (1) We have used single scattered polarized light spectroscopy and multiple scattered unpolarized light spectroscopy to decipher the multilayered characteristics of human skin. (2) Our approach does not need image segmentation, as we directly probe tiny spots in the lesion skin and the image scans do not involve
Designing a hand rest tremor dynamic vibration absorber using H{sub 2} optimization method
Energy Technology Data Exchange (ETDEWEB)
Rahnavard, Mostafa; Dizaji, Ahmad F. [Tehran University, Tehran (Iran, Islamic Republic of); Hashemi, Mojtaba [Amirkabir University, Tehran (Iran, Islamic Republic of); Faramand, Farzam [Sharif University, Tehran (Iran, Islamic Republic of)
2014-05-15
An optimal single DOF dynamic absorber is presented. A tremor has a random nature and then the system is subjected to a random excitation instead of a sinusoidal one; so the H{sub 2} optimization criterion is probably more desirable than the popular H{sub ∞} optimization method and was implemented in this research. The objective of H{sub 2} optimization criterion is to reduce the total vibration energy of the system for overall frequencies. An objective function, considering the elbow joint angle, θ {sub 2}, tremor suppression as the main goal, was selected. The optimization was done by minimization of this objective function. The optimal system, including the absorber, performance was analyzed in both time and frequency domains. Implementing the optimal absorber, the frequency response amplitude of θ{sub 2} was reduced by more than 98% and 80% at the first and second natural frequencies of the primary system, respectively. A reduction of more than 94% and 78%, was observed for the shoulder joint angle, θ{sub 1}. The objective function also decreased by more than 46%. Then, two types of random inputs were considered. For the first type, θ{sub 1} and θ {sub 2} revealed 60% and 39% reduction in their rms values, whereas for the second type, 33% and 50% decrease was observed.
The spectroscopic analysis of the v2 = 1, v5 = 1, and v3 = v6 = 1 infrared vibration system of H3SiI
Canè, Elisabetta; Villa, Mattia; Tamassia, Filippo; Fusina, Luciano; Bürger, Hans; Litz, Marion
2016-06-01
The ν2 (A1)/ν5 (E)/ν3 + ν6 (E) band system of H328SiI was investigated using Fourier transform infrared spectra recorded from 820 to 1100 cm- 1 at a resolution of 2.0 × 10- 3 cm- 1. In total, 11,903 transitions were assigned. Additional 1466 transitions reaching the v3 = v6 = 1 state were obtained from the ν3 + ν6 - ν6 and ν3 + ν6 - ν3 hot bands near 360 and 590 cm- 1, respectively. Moreover, 30 highly accurate CO2 laser sideband transitions of the rQ0 branch of ν5 (J.M. Frye, W. Schupita, and G. Magerl, J. Mol. Spectrosc. 128, 427 (1988)) were implemented in the data set with J max ″ = 140 and K max ″ = 21. To adequately reproduce the complex pattern of interacting levels the Hamiltonian employed included 14 off-diagonal terms. These comprise x,y Coriolis ro-vibration resonances, between ν2/ν5, ν2/ν3 + ν6 and ν5/ν3 + ν6, and the anharmonic Fermi resonance between ν5/ν3 + ν6. All these resonances strongly perturb the v2 = 1, v5 = 1, and v3 = v6 = 1 excited states whose rounded deperturbed vibrational term values are 904.5, 941.1, and 953.7 cm- 1, respectively. In addition, the Δl = Δk = ± 2 l-resonance was found to be active within the v3 = v6 = 1 state and between v5 = 1 and v3 = v6 = 1; the Δl = ± 2 , Δk = ∓ 1 l-resonance within the v5 = 1 state and between v5 = 1 and v3 = v6 = 1 was established, as well as the Δl = ± 1 , Δk = ∓ 2 α resonance between v2 = 1 and v5 = 1. A standard deviation of the fit, 0.48 × 10- 3 cm- 1, resulted which is ca. three times the estimated precision of experimental wavenumbers. Improved J-dependent ground state parameters of H3SiI were obtained by fitting 5420 combination differences, σ(fit) = 0.22 × 10- 3 cm- 1.
Bujalowski, Wlodzimierz; Jezewska, Maria J.
2011-01-01
Analysis of thermodynamically rigorous binding isotherms provides fundamental information about the energetics of the ligand–macromolecule interactions and often an invaluable insight about the structure of the formed complexes. The Macromolecular Competition Titration (MCT) method enables one to quantitatively obtain interaction parameters of protein–nucleic acid interactions, which may not be available by other methods, particularly for the unmodified long polymer lattices and specific nucleic acid substrates, if the binding is not accompanied by adequate spectroscopic signal changes. The method can be applied using different fluorescent nucleic acids or fluorophores, although the etheno-derivatives of nucleic acid are especially suitable as they are relatively easy to prepare, have significant blue fluorescence, their excitation band lies far from the protein absorption spectrum, and the modification eliminates the possibility of base pairing with other nucleic acids. The MCT method is not limited to the specific size of the reference nucleic acid. Particularly, a simple analysis of the competition titration experiments is described in which the fluorescent, short fragment of nucleic acid, spanning the exact site-size of the protein–nucleic acid complex, and binding with only a 1:1 stoichiometry to the protein, is used as a reference macromolecule. Although the MCT method is predominantly discussed as applied to studying protein–nucleic acid interactions, it can generally be applied to any ligand–macromolecule system by monitoring the association reaction using the spectroscopic signal originating from the reference macromolecule in the presence of the competing macromolecule, whose interaction parameters with the ligand are to be determined. PMID:21195223
Bian, Yongru; Cai, Changqun; Gong, Hang; Chen, Xiaoming
2010-10-01
A new high-sensitivity detection of protein assay at the nanogram level is proposed based on multi-spectroscopic methods including resonance light scattering (RLS), atomic force microscopy (AFM), ultraviolet spectra (UV) and fluorescence spectra etc. Under the optimum conditions, the amplified RLS signals of anionic azo dyes Eriochrome Red B (ERB) in the presence of anionic surfactant sodium dodecyl sulphonate (SDS) was in proportion to the concentration of proteins in the range of 0.0-3.5 mg L -1 and 3.5-12.5 mg L -1 for bovine serum albumin (BSA), 0.0-2.0 mg L -1 and 2.0-8.0 mg L -1 for human serum albumin (HSA). The detection limits were 4.2 ng mL -1 and 2.7 ng mL -1, respectively. The method was satisfactorily applied to the measurement of total protein in human serum samples and a high-sensitivity was achieved.
Al-Rimawi, Fuad; Pyell, Ute
2007-03-01
The present study describes the application of capillary electromigration techniques; CEC and micellar EKC (MEKC), and the application of spectroscopic methods; 1H NMR and 1H NOESY spectroscopy to investigate interactions between CDs (alpha-CD, statistically methylated beta-CD, hydroxypropyl-beta-CD, and 2-hydroxypropyl-gamma-CD) and different methacrylates (adamantyl, isobornyl, cyclohexyl, and phenyl methacrylate). It is shown that these methods complement each other. While CD-mediated MEKC is a rapid screening technique for comparing complex stabilities in aqueous media, 1H NMR chemical shift analysis provides quantitative data for very strong methacrylate-CD complexes and CD-mediated CEC provides quantitative data for complexes with lower complex forming constants. CD-mediated MEKC did not prove to be suitable for the calculation of complex forming constants. Reasons are discussed. 1H NOESY spectra were used to study spatial relationships between host and guest atoms.
Jacobs, Michael H G; Schmid-Fetzer, Rainer; van den Berg, Arie P.
2017-01-01
In a previous paper, we showed a technique that simplifies Kieffer’s lattice vibrational method by representing the vibrational density of states with multiple Einstein frequencies. Here, we show that this technique can be applied to construct a thermodynamic database that accurately represents
Directory of Open Access Journals (Sweden)
Muhammad Munawar
2012-01-01
Full Text Available Optimization of surface roughness has been one of the primary objectives in most of the machining operations. Poor control on the desired surface roughness generates non conforming parts and results into increase in cost and loss of productivity due to rework or scrap. Surface roughness value is a result of several process variables among which machine tool condition is one of the significant variables. In this study, experimentation was carried out to investigate the effect of machine tool condition on surface roughness. Variable used to represent machine tool\\'s condition was vibration amplitude. Input parameters used, besides vibration amplitude, were feed rate and insert nose radius. Cutting speed and depth of cut were kept constant. Based on Taguchi orthogonal array, a series of experimentation was designed and performed on AISI 1040 carbon steel bar at default and induced machine tool\\'s vibration amplitudes. ANOVA (Analysis of Variance, revealed that vibration amplitude and feed rate had moderate effect on the surface roughness and insert nose radius had the highest significant effect on the surface roughness. It was also found that a machine tool with low vibration amplitude produced better surface roughness. Insert with larger nose radius produced better surface roughness at low feed rate.
Pedestrian induced vertical vibrations: Response to running using the Response Spectrum Method
DEFF Research Database (Denmark)
Matteoni, Giulia; Georgakis, Christos
2010-01-01
Footbridges are increasingly prone to vibrations and designers are generally unable to predict pedestrian-induced vertical vibrations. Many aspects of human loading are infact not properly taken into account for in the load models employed by the international codes of practice, such as the rando...... into account variations in the structural characteristics, crowd morphology and return period. The correction factors, together with the reference acceleration, are used to determine the final response of the footbridge, for a given probability of load occurrence.......Footbridges are increasingly prone to vibrations and designers are generally unable to predict pedestrian-induced vertical vibrations. Many aspects of human loading are infact not properly taken into account for in the load models employed by the international codes of practice......, such as the randomness of crowds travelling across the footbridge. Moreover, the codes, for most of the part, do not deal with pedestrian loading other than walking, even though running and jumping can often produce larger loads and vibration amplitudes. In this paper, an investigation inot the response of footbridges...
Two methods for damping torsional vibrations in DFIG-based wind generators using power converters
Zhao, Zuyi; Lu, Yupu; Xie, Da; Yu, Songtao; Wu, Wangping
2017-01-01
This paper proposes novel damping control algorithms by using static synchronous compensator (STATCOM) and energy storage system (ESS) to damp torsional vibrations in doubly fed induction generator (DFIG) based wind turbine systems. It first analyses the operating characteristics of STATCOM and ESS for regulating power variations to increase grid voltage stability. Then, new control strategies for STATCOM and ESS are introduced to damp the vibrations. It is followed by illustration of their effectiveness to damp the drive train torsional vibrations of wind turbines, which can be caused by grid disturbances, such as voltage sags and frequency fluctuations. Results suggest that STATCOM is a promising technology to mitigate the torsional vibrations caused by grid voltage sags. By contrast, the ESS connected to the point of common coupling (PCC) of wind turbine systems shows even obvious advantages because of its capability of absorbing/releasing both active and reactive power. It can thus be concluded that STATCOM is useful for stabilizing power system voltage fluctuations, and ESS is more effective both in regulating PCC voltage fluctuations and damping torsional vibrations caused by grid voltage frequency fluctuations.
Detection of Hg2+ in water environment by fluorescence spectroscopic methods
Li, Zhen; Zhang, Jinsong; Hu, Hong; Wan, Ruyi; Yao, Youwei
2015-08-01
Inorganic mercury (Hg2+) produces toxic effects even at very low concentration. High sensitive fluorescent probes for Hg2+ detection has been researched and synthesized. A fluorescence detection system is built for Hg2+ detection in water environment with fluorescent probes as the detection reagent. Fiber coupled LED with high brightness is developed and used as excitation light source. And the optimized excitation wavelength is about 520 nm. The measurements of fluorescence spectra is obtained by means of optical fiber spectroscopic techniques. Fluorescence detection experiments are carried out for a range of different concentrations of Hg2+ in aqueous solutions. The center wavelength of the fluorescence spectra is about 580 nm which is unchanged in the experiments. Relationship between Hg2+ concentrations and the fluorescence intensity is studied. A positive correlation exists between the intensity of fluorescence spectrum and the concentrations of Hg2+. The fluorescence intensity grows with increasing the concentration of Hg2+ for the same excitation light. When the concentration of Hg2+ is high enough, the fluorescence intensity increases slowly. And a numerical model is built for the concentration calculating. The detection limit is 0.005 μmol/L in the experiments. The Hg2+ detection system reported has many advantages such as small size, rapid response, high-sensitivity, and can be used for on-site testing of the water quality.
[Spectroscopic methods applied to component determination and species identification for coffee].
Chen, Hua-zhou; Xu, Li-li; Qin, Qiang
2014-06-01
Spectroscopic analysis was applied to the determination of the nutrient quality of ground, instant and chicory coffees. By using inductively coupled plasma atomic emission spectrometry (ICP-ES), nine mineral elements were determined in solid coffee samples. Caffeine was determined by ultraviolet (UV) spectrometry and organic matter was investigated by Fourier transform infrared (FTIR) spectroscopy. Oxidation-reduction titration was utilized for measuring the oxalate. The differences between ground coffee and instant coffee was identified on the basis of the contents of caffeine, oxalate and mineral elements. Experimental evidence showed that, caffeine in instant coffee was 2-3 times higher than in ground coffee. Oxalate in instant coffee was significantly higher in ground coffee. Mineral elements of Mg, P and Zn in ground coffee is lower than in instant coffee, while Cu is several times higher. The mineral content in chicory coffee is overall lower than the instant coffee. In addition, we determined the content of Ti for different types of coffees, and simultaneously detected the elements of Cu, Ti and Zn in chicory coffee. As a fast detection technique, FTIR spectroscopy has the potential of detecting the differences between ground coffee and instant coffee, and is able to verify the presence of caffeine and oxalate.
Interaction of tetramethylpyrazine with two serum albumins by a hybrid spectroscopic method
Cheng, Zhengjun
The interactions of tetramethylpyrazine (TMPZ) with bovine serum albumin (BSA) and human serum albumin (HSA) have been investigated by various spectroscopic techniques. Fluorescence tests showed that TMPZ could bind to BSA/HSA to form complexes. The binding constants of TMPZ-BSA and TMPZ-HSA complexes were observed to be 1.442 × 104 and 3.302 × 104 M-1 at 298 K, respectively. The thermodynamic parameters (ΔG, ΔH and ΔS) calculated on the basis of different temperatures revealed that the binding of TMPZ-HSA was mainly depended on hydrophobic interaction, and yet the binding of TMPZ-BSA might involve hydrophobic interaction strongly and electrostatic interaction. The results of synchronous fluorescence, three-dimensional fluorescence, UV-vis absorption, FT-IR and CD spectra showed that the conformations of both BSA and HSA altered with the addition of TMPZ. The binding average distance between TMPZ and BSA/HSA was evaluated according to Föster non-radioactive energy transfer theory. In addition, with the aid of site markers (such as, phenylbutazone, ibuprofen and digitoxin), TMPZ primarily bound to tryptophan residues of BSA/HSA within site I (sub-domain II A).
Energy Technology Data Exchange (ETDEWEB)
Zui, H. [Setsunan University, Osaka (Japan). Faculty of Engineering; Shinke, T. [Kobe Technical College, Kobe, Kobe (Japan); Hamazaki, Y. [Kobe Steel, Ltd., Kobe (Japan)
1995-10-21
The vibration method is usually utilized on the measurement of cable tension during construction of cable bridge such as Nielsen bridges or cable stayed bridges. Practical formula for the vibration method previously proposed by authors is often used where bending rigidity is taken into account. These formula, however, have a certain limit of application and do not yield good results when the cable is not slender or not enough mentioned. The practical formula is modified to improve the accuracy and new formulas are made. The new practical formulas are applicable to any cables, regardless of its length and tension in it. The accuracy is confirmed through comparison of the value obtained by practical formulas with measured values and calculated value by F.E.M. 2 refs., 4 figs., 1 tab.
A Method to Assess Transverse Vibration Energy of Ship Propeller Shaft for Diagnostic Purposes
Directory of Open Access Journals (Sweden)
Korczewski Zbigniew
2017-12-01
Full Text Available The article discusses a key problem of ship propulsion system vibration diagnostics, which concerns assessing this part of mechanical energy transmitted from the main engine to the ship propeller which is dissipated due to propeller shaft vibration. A simplified calculation model is proposed which allows the total energy of the generated torsional vibration to be assessed from the shaft deflection amplitude measured at the mind-span point between the supports. To verify the developed model, pilot tests were performed on the laboratory rotational mechanical system test rig. In those tests, cyclic bending moment was applied to a unified (cylindrical material sample, which modelled, at an appropriate scale, structural and functional properties of a real propeller shaft.
Zeng, Zhiping; Zhu, Kunteng; He, Xianfeng; Xu, Wentao; Chen, Lingkun; Lou, Ping
2015-01-01
This paper investigates the random vibration and the dynamic reliability of operation stability of train moving over slab track on bridge under track irregularities and earthquakes by the pseudoexcitation method (PEM). Each vehicle is modeled by multibody dynamics. The track and bridge is simulated by a rail-slab-girder-pier interaction finite element model. The coupling equations of motion are established based on the wheel-rail interaction relationship. The random excitations of the track i...
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mohammadali saadatnia
2015-11-01
Full Text Available In this investigation, the potential of flexural vibration method as nondestructive tool was studied in order to evaluate the acoustical and the mechanical properties of bagasse composites. For this purpose, more than 40 cubic samples (36×4×1.6 cm3 were taken from the given materials. The results showed that the acoustical behavior of particle board were better than that measured for medium density fiber board. In MDF samples, the resonance frequency, the sound velocity, the quality factor as well as the acoustic coefficients were significantly lower than those measured in PB samples. In contrast, the internal friction measured in MDF was greater than values of PB. But no significant difference was observed of ACE in both MDF and PB samples. The young's modulus of MDF and PB were obtained by conducting a flexural vibration method under the free- free condition based on Timoshenko's vibration theory. The results were also compared with the modulus of elasticity and rupture calculated by 3 point bending test. The modulus of elasticity values, measured by dynamic method were 15% and 6% higher than those achieved by static bending method for MDF and PB respectively. It was also illustrated that the modulus of elasticity and the sound velocity were significantly positively related to the density of MDF and PB while the other acoustical properties had negative relations with density. As good correlations were found between dynamic and static modulus of elasticity (0.71 and also static modulus of rupture and dynamic modulus of elasticity (0.44, it can be drawn that the flexural vibration is valuable tool in order to evaluate mechanical properties of MDF made by bagasse while the same results were not observed in PB composites.
Skonieczny, R.; Makowiecki, J.; Bursa, B.; Krzykowski, A.; Szybowicz, M.
2018-02-01
The titanyl phthalocyanine (TiOPc) thin film deposited on glass, silicon and gold substrate have been studied using Raman spectroscopy, atomic force microscopy (AFM), absorption and profilometry measurements. The TiOPc thin layers have been deposited at room temperature by the quasi-molecular beam evaporation technique. The Raman spectra have been recorded using micro Raman system equipped with a confocal microscope. Using surface Raman mapping techni que with polarized Raman spectra the polymorphic forms of the TiOPc thin films distribution have been obtained. The AFM height and phase image were examined in order to find surface features and morphology of the thin films. Additionally to compare experimental results, structure optimization and vibrational spectra calculation of single TiOPc molecule were performed using DFT calculations. The received results showed that the parameters like polymorphic form, grain size, roughness of the surface in TiOPc thin films can well characterize the obtained organic thin films structures in terms of their use in optoelectronics and photovoltaics devices.
Vibrational spectroscopy in diagnosis and screening
Severcan, F
2012-01-01
In recent years there has been a tremendous growth in the use of vibrational spectroscopic methods for diagnosis and screening. These applications range from diagnosis of disease states in humans, such as cancer, to rapid identification and screening of microorganisms. The growth in such types of studies has been possible thanks to advances in instrumentation and associated computational and mathematical tools for data processing and analysis. This volume of Advances in Biomedical Spectroscopy contains chapters from leading experts who discuss the latest advances in the application of Fourier
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Xuanlin Peng
2017-11-01
Full Text Available In this paper, a new methodology is proposed to reduce the vortex-induced vibration (VIV and improve the performance of the stay vane in a 200-MW Francis turbine. The process can be divided into two parts. Firstly, a diagnosis method for stay vane vibration based on field experiments and a finite element method (FEM is presented. It is found that the resonance between the Kármán vortex and the stay vane is the main cause for the undesired vibration. Then, we focus on establishing an intelligent optimization model of the stay vane’s trailing edge profile. To this end, an approach combining factorial experiments, extreme learning machine (ELM and particle swarm optimization (PSO is implemented. Three kinds of improved profiles of the stay vane are proposed and compared. Finally, the profile with a Donaldson trailing edge is adopted as the best solution for the stay vane, and verifications such as computational fluid dynamics (CFD simulations, structural analysis and fatigue analysis are performed to validate the optimized geometry.
Energy Technology Data Exchange (ETDEWEB)
Kaoua, Saida; Krimi, Saida [LPCMI, Faculte des Sciences Aien Chok, UH2C, Casablanca (Morocco); Pechev, Stanislav; Gravereau, Pierre; Chaminade, Jean-Pierre [CNRS, Universite de Bordeaux, ICMCB, 87, Avenue du Dr. A. Schweitzer, Pessac (France); Couzi, Michel [CNRS, Universite de Bordeaux, ISM, UMR 5255, F-33400 Talence (France); El Jazouli, Abdelaziz, E-mail: eljazouli_abdelaziz@yahoo.fr [LCMS, URAC 17, Faculte des Sciences Ben M' Sik, UH2MC, Casablanca (Morocco)
2013-02-15
A new member of the A{sub 2}MP{sub 2}O{sub 7} diphosphate family, Cs{sub 2}MnP{sub 2}O{sub 7}, has been synthesized and structurally characterized. The crystal structure was determined by single crystal X-Ray diffraction. Cs{sub 2}MnP{sub 2}O{sub 7} crystallizes in the orthorhombic system, space group Pnma ( Music-Sharp-Sign 62), with the unit cell parameters a=16.3398(3), b=5.3872(1), c=9.8872(2) A, Z=4 and V=870.33(3) A{sup 3}. The structure parameters were refined to a final R{sub 1}/wR{sub 2}=0.0194/0.0441 for 1650 observed reflections. The 2D framework of Cs{sub 2}MnP{sub 2}O{sub 7} structure consists of P{sub 2}O{sub 7} and MnO{sub 5} units. The corner-shared MnO{sub 5} and P{sub 2}O{sub 7} units are alternately arranged along the b axis to form [(MnO)P{sub 2}O{sub 7}]{sub {infinity}} chains. These chains are interconnected by an oxygen atom to form sheets parallel to the (b, c) plane. The cesium atoms are located between the sheets in 9- and 10-fold coordinated sites. The infrared and Raman vibrational spectra have been investigated. A factor group analysis leads to the determination of internal modes of (P{sub 2}O{sub 7}) groups. UV-visible spectrum consists of weak bands, between 340 and 700 nm, assigned to the forbidden d-d transitions of Mn{sup 2+} ion, and of a strong band around 250 nm, attributed to the O--Mn charge transfer. - Graphical abstract: Structure of Cs{sub 2}MnP{sub 2}O{sub 7}: The 2D structure of Cs{sub 2}MnP{sub 2}O{sub 7} is built from P{sub 2}O{sub 7} diphosphate groups and MnO{sub 5} square pyramids which share corners and form [(MnO)P{sub 2}O{sub 7}]{sub {infinity}} chains along b axis. These chains are interconnected by an oxygen atom to form wavy (MnP{sub 2}O{sub 7}){sup 2-} sheets parallel to the (b, c) plane. The cesium ions are located between these sheets in the inter-layers space, in zigzag positions. Highlights: Black-Right-Pointing-Pointer A new diphosphate, Cs{sub 2}MnP{sub 2}O{sub 7}, has been synthesized and structurally
Mabood, Fazal; Hussain, Z; Haq, H; Arian, M B; Boqué, R; Khan, K M; Hussain, K; Jabeen, F; Hussain, J; Ahmed, M; Alharasi, A; Naureen, Z; Hussain, H; Khan, A; Perveen, S
2016-01-15
A new UV-Visible spectroscopic method assisted with microwave for the determination of glucose in pharmaceutical formulations was developed. In this study glucose solutions were oxidized by ammonium molybdate in the presence of microwave energy and reacted with aniline to produce a colored solution. Optimum conditions of the reaction including wavelength, temperature, and pH of the medium and relative concentration ratio of the reactants were investigated. It was found that the optimal wavelength for the reaction is 610 nm, the optimal reaction time is 80s, the optimal reaction temperature is 160°C, the optimal reaction pH is 4, and the optimal concentration ratio aniline/ammonium molybdate solution was found to be 1:1. The limits of detection and quantification of the method are 0.82 and 2.75 ppm for glucose solution, respectively. The use of microwaves improved the speed of the method while the use of aniline improved the sensitivity of the method by shifting the wavelength. Copyright © 2015 Elsevier B.V. All rights reserved.
Petronijević, R. B.; Velebit, B.; Baltić, T.
2017-09-01
Intentional modification of food or substitution of food ingredients with the aim of gaining profit is food fraud or economically motivated adulteration (EMA). EMA appeared in the food supply chain, and following the global expansion of the food market, has become a world-scale problem for the global economy. Food frauds have involved oils, milk and meat products, infant formula, honey, juices, spices, etc. New legislation was enacted in the last decade in order to fight EMA. Effective analytical methods for food fraud detection are few and still in development. The majority of the methods in common use today for EMA detection are time consuming and inappropriate for use on the production line or out of the laboratory. The next step in the evolution of analytical techniques to combat food fraud is development of fast, accurate methods applicable using portable or handheld devices. Spectrophotometric and spectroscopic methods combined with chemometric analysis, and perhaps in combination with other rapid physico-chemical techniques, could be the answer. This review discusses some analytical techniques based on spectrophotometry and spectroscopy, which are used to reveal food fraud and EMA.
Rahman, Md. Saifur; Lee, Yiu-Yin
2017-10-01
In this study, a new modified multi-level residue harmonic balance method is presented and adopted to investigate the forced nonlinear vibrations of axially loaded double beams. Although numerous nonlinear beam or linear double-beam problems have been tackled and solved, there have been few studies of this nonlinear double-beam problem. The geometric nonlinear formulations for a double-beam model are developed. The main advantage of the proposed method is that a set of decoupled nonlinear algebraic equations is generated at each solution level. This heavily reduces the computational effort compared with solving the coupled nonlinear algebraic equations generated in the classical harmonic balance method. The proposed method can generate the higher-level nonlinear solutions that are neglected by the previous modified harmonic balance method. The results from the proposed method agree reasonably well with those from the classical harmonic balance method. The effects of damping, axial force, and excitation magnitude on the nonlinear vibrational behaviour are examined.
Vibration of hydraulic machinery
Wu, Yulin; Liu, Shuhong; Dou, Hua-Shu; Qian, Zhongdong
2013-01-01
Vibration of Hydraulic Machinery deals with the vibration problem which has significant influence on the safety and reliable operation of hydraulic machinery. It provides new achievements and the latest developments in these areas, even in the basic areas of this subject. The present book covers the fundamentals of mechanical vibration and rotordynamics as well as their main numerical models and analysis methods for the vibration prediction. The mechanical and hydraulic excitations to the vibration are analyzed, and the pressure fluctuations induced by the unsteady turbulent flow is predicted in order to obtain the unsteady loads. This book also discusses the loads, constraint conditions and the elastic and damping characters of the mechanical system, the structure dynamic analysis, the rotor dynamic analysis and the system instability of hydraulic machines, including the illustration of monitoring system for the instability and the vibration in hydraulic units. All the problems are necessary for vibration pr...
Destino, Joel F.
This dissertation covers two research topics that center on the spectroscopic characterization of functional materials. First, the performance (i.e. pH stability, photostability, shelf life) of novel photoluminescent group IV metal oxide functionalized porous silicon platforms is discussed. Spectroscopic techniques are used to provide insight into the chemistry of these substrates, and investigate pH-dependent PL response. The second section covers various novel applications of spectroscopic imaging methods. Colocalized Raman and atomic force microscopy and fluorescence imaging results for two- and three-component hybrid antifouling xerogel thin films are presented. Analysis investigates the relationship between surface structure, surface charge, surface pH and chemistry as it relates to antifouling performance. Lastly, practical aspects of tip-enhanced Raman spectroscopy are discussed and preliminary results of WS2 on Au are presented.
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Mahmoud Bayat
Full Text Available This review features a survey of some recent developments in asymptotic techniques and new developments, which are valid not only for weakly nonlinear equations, but also for strongly ones. Further, the achieved approximate analytical solutions are valid for the whole solution domain. The limitations of traditional perturbation methods are illustrated, various modified perturbation techniques are proposed, and some mathematical tools such as variational theory, homotopy technology, and iteration technique are introduced to over-come the shortcomings.In this review we have applied different powerful analytical methods to solve high nonlinear problems in engineering vibrations. Some patterns are given to illustrate the effectiveness and convenience of the methodologies.
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Xinwen Yang
2016-01-01
Full Text Available In order to reduce the ground-borne vibration caused by wheel/rail interaction in the ballastless track of high speed railways, viscoelastic asphalt concrete materials are filled between the track and the subgrade to attenuate wheel/rail force. A high speed train-track-subgrade vertical coupled dynamic model is developed in the frequency domain. In this model, coupling effects between the vehicle and the track and between the track and the subgrade are considered. The full vehicle is represented by some rigid body models of one body, two bogies, and four wheelsets connected to each other with springs and dampers. The track and subgrade system is considered as a multilayer beam model in which layers are connected to each other with springs and damping elements. The vertical receptance of the rail is discussed and the receptance contribution of the wheel/rail interaction is investigated. Combined with the pseudoexcitation method, a solution of the random dynamic response is presented. The random vibration responses and transfer characteristics of the ballastless track and subgrade system are obtained under track random irregularity when a high speed vehicle runs through. The influences of asphalt concrete layer’s stiffness and vehicle speed on track and subgrade coupling vibration are analyzed.
Gabel, R.; Lang, P.; Reed, D.
1993-01-01
Mathematical models based on the finite element method of structural analysis, as embodied in the NASTRAN computer code, are routinely used by the helicopter industry to calculate airframe static internal loads used for sizing structural members. Historically, less reliance has been placed on the vibration predictions based on these models. Beginning in the early 1980's NASA's Langley Research Center initiated an industry wide program with the objective of engendering the needed trust in vibration predictions using these models and establishing a body of modeling guides which would enable confident future prediction of airframe vibration as part of the regular design process. Emphasis in this paper is placed on the successful modeling of the Army/Boeing CH-47D which showed reasonable correlation with test data. A principal finding indicates that improved dynamic analysis requires greater attention to detail and perhaps a finer mesh, especially the mass distribution, than the usual stress model. Post program modeling efforts show improved correlation placing key modal frequencies in the b/rev range with 4 percent of the test frequencies.
Evaluation of the vehicle state with vibration-based diagnostics methods
Gai, V. E.; Polyakov, I. V.; Krasheninnikov, M. S.; Koshurina, A. A.; Dorofeev, R. A.
2017-02-01
Timely detection of a trouble in the mechanisms work is a guarantee of the stable operation of the entire machine complex. It allows minimizing unexpected losses, and avoiding any injuries inflicted on working people. The solution of the problem is the most important for vehicles and machines, working in remote areas of the infrastructure. All-terrain vehicles can be referred to such type of transport. The potential object of application of the described methodology is the multipurpose rotary-screw amphibious vehicle for rescue; reconnaissance; transport and technological operations. At the present time, there is no information on the use of these kinds of systems in ground-based vehicles. The present paper is devoted to the state estimation of a mechanism based on the analysis of vibration signals produced by the mechanism, in particular, the vibration signals of rolling bearings. The theory of active perception was used for the solution of the problem of the state estimation.
Vibration study of a vehicle suspension assembly with the finite element method
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.
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Wan-You Li
2014-01-01
Full Text Available A novel hybrid method, which simultaneously possesses the efficiency of Fourier spectral method (FSM and the applicability of the finite element method (FEM, is presented for the vibration analysis of structures with elastic boundary conditions. The FSM, as one type of analytical approaches with excellent convergence and accuracy, is mainly limited to problems with relatively regular geometry. The purpose of the current study is to extend the FSM to problems with irregular geometry via the FEM and attempt to take full advantage of the FSM and the conventional FEM for structural vibration problems. The computational domain of general shape is divided into several subdomains firstly, some of which are represented by the FSM while the rest by the FEM. Then, fictitious springs are introduced for connecting these subdomains. Sufficient details are given to describe the development of such a hybrid method. Numerical examples of a one-dimensional Euler-Bernoulli beam and a two-dimensional rectangular plate show that the present method has good accuracy and efficiency. Further, one irregular-shaped plate which consists of one rectangular plate and one semi-circular plate also demonstrates the capability of the present method applied to irregular structures.
Barszcz, Tomasz; JabŁoński, Adam
2011-01-01
The narrowband amplitude demodulation of a vibration signal enables the extraction of components carrying information about rotating machine faults. However, the quality of the demodulated signal depends on the frequency band selected for the demodulation. The spectral kurtosis (SK) was proved to be a very efficient method for detection of such faults, including defective rolling element bearings and gears [1]. Although there are conditions, under which SK yields valid results, there are also cases, when it fails, e.g. in the presence of a relatively strong, non-Gaussian noise containing high peaks or for a relatively high repetition rate of fault impulses. In this paper, a novel method for selection of the optimal frequency band, which attempts to overcome the aforementioned drawbacks, is presented. Subsequently, a new tool for presentation of results of the method, called the Protrugram, is proposed. The method is based on the kurtosis of the envelope spectrum amplitudes of the demodulated signal, rather than on the kurtosis of the filtered time signal. The advantage of the method is the ability to detect transients with smaller signal-to-noise ratio comparing to the SK-based Fast Kurtogram. The application of the proposed method is validated on simulated and real data, including a test rig, a simulated signal, and a jet engine vibration signal.
Foo, Yishu; Zapien, Juan Antonio
2017-11-01
The finite difference time domain (FDTD) method presents attractive advantages for analysis of the spectroscopic ellipsometry (SE) response of complex, non-planar samples including generality and suitability to address complex structures as well as non-linear effects and/or non-periodic morphologies. However, it is imperative to advance our understanding, and more importantly, to design strategies to improve the computational time of FDTD method calculations. In a previous report we show the ability to simulate the SE response of prototypical samples based on far-field projections of near-field simulation based on the FDTD method with accuracy equivalent to ∼0.5 monolayer precision in film thickness up to 70° angle of incidence (AoI). In this contribution, we provide a refined strategy that results in ∼3 orders of magnitude improvement in the determination of the SE data as estimated by the χ2 figure of merit for modeling of SE data at angles as large as 80° AoI with respect to the standard solution. Significantly the proposed strategy also provides improvement in the computation time that speeds up by a factor ∼4× at 70° AoI but that can be as large as ∼20× for 40° AoI.
Bellini, Sarah; Bendoula, Ryad; Latrille, Eric; Roger, Jean-Michel
2014-01-01
In the context of algal mass cultivation, current techniques used for the characterization of algal cells require time-consuming sample preparation and a large amount of costly, standard instrumentation. As the physical and chemical properties of the algal cells strongly affect their optical properties, the optical characterization is seen as a promising method to provide an early diagnosis in the context of mass cultivation monitoring. This article explores the potential of a spectroscopic measurement method coupled with the inversion of the radiative transfer theory for the retrieval of the bulk optical properties of dense algal samples. Total transmittance and total reflectance measurements were performed over the 380-1020 nm range on dense algal samples with a double integrating sphere setup. The bulk absorption and scattering coefficients were thus extracted over the 380-1020 nm range by inverting the radiative transfer theory using inverse-adding-doubling computations. The experimental results are presented and discussed; the configuration of the optical setup remains a critical point. The absorption coefficients obtained for the four samples of this study appear not to be more informative about pigment composition than would be classical methods in analytical spectroscopy; however, there is a real added value in measuring the reduced scattering coefficient, as it appears to be strongly correlated to the size distribution of the algal cells.
Cooperative Control Method of Active and Semiactive Control: New Framework for Vibration Control
Kazuhiko Hiramoto
2014-01-01
A new control design framework for vibration control, the cooperative control of active and semiactive control, is proposed in the paper. In the cooperative control, a structural system having both of an actuator and a semiactive control device, for example, MR damper and so forth, is defined as the control object. In the proposed control approach, the higher control performance is aimed by the cooperative control between the active control with the actuator and the semiactive control with th...
Performance testing of diesel engines using vibrational-acoustical diagnostic methods
Energy Technology Data Exchange (ETDEWEB)
Maack, H.H.; Neumann, G.
1982-01-01
Vibroacoustic condition monitoring is based on the measurement, processing and analysis of the solid-borne and airborne vibration signals emanating from a machine. Several assemblies belonging to diesel engines have a characteristic signal structure induced by impact excitation. The author proceeds from a generalised condition monitoring process to discuss the problem of the origin, transmission, measurement and analysis of vibroacoustic signals from diesel engines and presents a procedure based on a combination of frequency analysis in the temporary elimination of signal components.
METİN, Muzaffer; GÜÇLÜ, Rahmi
2014-01-01
In this study, a conventional PID type fuzzy controller and parameter adaptive fuzzy controller are designed to control vibrations actively of a light rail transport vehicle which modeled as 6 degree-of-freedom system and compared performances of these two controllers. Rail vehicle model consists of a passenger seat and its suspension system, vehicle body, bogie, primary and secondary suspensions and wheels. The similarity between mathematical model and real system is shown by compar...
Baiardi, A; Paoloni, L; Barone, V; Zakrzewski, V G; Ortiz, J V
2017-07-11
The analysis of photoelectron spectra is usually facilitated by quantum mechanical simulations. Because of 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 also support 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 nondiagonal approaches are needed to obtain a reliable reproduction of vertical ionization energies but that 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.
Grigorieva, I. A.; Chugunova, K. S.; Kadikova, I. F.; Khavrin, S. V.; Pisareva, S. A.
2017-01-01
Physical and chemical methods of analysis are indispensable for restoration, study of painting techniques, examination and attribution of works of art. Development of new directions of investigations as well as improvements in sample preparation allow applying non-destructive analysis methods, minimizing amount of matter used to obtain informative spectra, preventing alteration and destruction of samples in the course of investigation. This paper observes the examples of applying optical and spectral methods, including molecular spectral analysis and electron microscopy, for study of binding media and pigments of painting and archaeological artifacts.
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Grigorieva I.A.
2017-01-01
Full Text Available Physical and chemical methods of analysis are indispensable for restoration, study of painting techniques, examination and attribution of works of art. Development of new directions of investigations as well as improvements in sample preparation allow applying non-destructive analysis methods, minimizing amount of matter used to obtain informative spectra, preventing alteration and destruction of samples in the course of investigation. This paper observes the examples of applying optical and spectral methods, including molecular spectral analysis and electron microscopy, for study of binding media and pigments of painting and archaeological artifacts.
Cristina Mateescu; Anca Mihaela Popescu; Gabriel Lucian Radu; Tatiana Onisei; Adina Elena Raducanu
2017-01-01
Purpose: This study was carried out in order to find a reliable method for the fast detection of adulterated herbal food supplements with sexual enhancement claims. As some herbal products are advertised as "all natural", their "efficiency" is often increased by addition of active pharmaceutical ingredients such as PDE-5 inhibitors, which can be a real health threat for the consumer. Methodes: Adulterants, potentially present in 50 herbal food supplements with sexual imp...
Ranney, April Patricia
2015-01-01
Spectrophotometric functional group derivatization methods were developed, validated, and utilized to study the products and mechanisms of secondary organic aerosol (SOA) formation from reactions of VOC systems with atmospheric oxidants in environmental chamber studies. These methods utilize derivatizing agents that form characteristic chromophores which can be detected at wavelengths specific to each functional group and can be used to determine SOA composition. In chapter 2, the derivatizi...
Larsen, Tine Lise; Nilsen, Valentina; Andersen, Dag Olav; Francis, George; Rustad, Pål; Mansoor, Mohammad Azam
2008-12-01
Bioavailability of NO can be estimated by measuring the concentration of nitrate (NO(3)) in serum. However, the methods used for the measurement NO(3) in plasma or serum show a great degree of variation. Therefore, we compared two analytical methods for the measurement of NO(3) in serum. The concentration of NO(3) in 600 serum samples collected from healthy individuals was determined by the HPLC and by the Griess reagent-spectroscopic method. The concentration of NO(3) in the samples was 29.4+/-16.1 micromol/L and 26.2+/-14.0 micromol/L (mean+/-SD) measured by HPLC and Griess reagent-spectroscopic method respectively (pHPLC method.
Detection and Monitoring of Neurotransmitters - a Spectroscopic Analysis
Manciu, Felicia; Lee, Kendall; Durrer, William; Bennet, Kevin
2012-10-01
In this work we demonstrate the capability of confocal Raman mapping spectroscopy for simultaneously and locally detecting important compounds in neuroscience such as dopamine, serotonin, and adenosine. The Raman results show shifting of the characteristic vibrations of the compounds, observations consistent with previous spectroscopic studies. Although some vibrations are common in these neurotransmitters, Raman mapping was achieved by detecting non-overlapping characteristic spectral signatures of the compounds, as follows: for dopamine the vibration attributed to C-O stretching, for serotonin the indole ring stretching vibration, and for adenosine the adenine ring vibrations. Without damage, dyeing, or preferential sample preparation, confocal Raman mapping provided positive detection of each neurotransmitter, allowing association of the high-resolution spectra with specific micro-scale image regions. Such information is particularly important for complex, heterogeneous samples, where modification of the chemical or physical composition can influence the neurotransmission processes. We also report an estimated dopamine diffusion coefficient two orders of magnitude smaller than that calculated by the flow-injection method.
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Kookhyun Kim
2012-09-01
Full Text Available An approximate method based on an assumed mode method has been presented for the free vibration analysis of a rectangular plate with arbitrary edge constraints. In the presented method, natural frequencies and their mode shapes of the plate are calculated by solving an eigenvalue problem of a multi-degree-of-freedom system matrix equation derived by using Lagrange's equations of motion. Characteristic orthogonal polynomials having the property of Timoshenko beam functions which satisfies edge constraints corresponding to those of the objective plate are used. In order to examine the accuracy of the proposed method, numerical examples of the rectangular plates with various thicknesses and edge constraints have been presented. The results have shown good agreement with those of other methods such as an analytic solution, an approximate solution, and a finite element analysis.
Mishra, Arun K; Kumar, Arvind; Mishra, Amrita; Mishra, Hari V
2014-07-01
The present study was undertaken with an objective to develop a simple, accurate, cost-effective and reproducible ultraviolet spectrophotometric method for the estimation of metronidazole benzoate (MB) from pharmaceutical formulations. The analysis was performed on λmax 268 nm by using 0.1 NHCl as diluents. The proposed method was validated on International Conference Harmonization guideline including the parameters viz., accuracy, linearity, precision, specificity and reproducibility. The proposed method was also used to access the content of MB in two commercial brands of Indian market. Beer's law was obeyed in the concentration range of 1-10 μg/ml having regression equation y = 0.078 x-0.012. The accuracy value for 4 μg/ml and 5 μg/ml concentration of MB was found to be 99.37% and 98.9% respectively. The relative standard deviation of interday and intraday was lesser than 1%. The developed method was applied on two different marketed brands and contents of MB were found to be 98.62% and 98.59% incompliance with labeled claim. The results were under the limit of acceptance statistically. It was concluded that the proposed method can be used for routine analysis of MB in bulk and commercial formulations.
Du, Yong; Xue, Jiadan; Cai, Qiang; Zhang, Qi
2018-02-01
Vibrational spectroscopic methods, including terahertz absorption and Raman scattering spectroscopy, were utilized for the characterization and analysis of gamma-aminobutyric acid (GABA), benzoic acid (BA), and the corresponding GABA-BA cocrystal formation under various pH values of aqueous solution. Vibrational spectroscopic results demonstrated that the solvent GABA-BA cocrystal, similar as grinding counterpart, possessed unique characteristic features compared with that of starting parent compounds. The change of vibrational modes for GABA-BA cocrystal comparing with starting components indicates there is strong inter-molecular interaction between GABA and BA molecules during its cocrystallization process. Formation of GABA-BA cocrystal under slow solvent evaporation is impacted by the pH value of aqueous solution. Vibrational spectra indicate that the GABA-BA cocrystal could be stably formed with the solvent condition of 2.00 ≤ pH ≤ 7.00. In contrast, such cocrystallization did not occur and the cocrystal would dissociate into its parent components when the pH value of solvent is lower than 2.00. This study provides experimental benchmark to discriminate and identify the structure of cocrystal and also pH-dependent cocrystallization effect with vibrational spectroscopic techniques in solid-state pharmaceutical fields.
Pillai, Renjith Raveendran; Menon, Vidya V.; Mary, Y. Shyma; Armaković, Stevan; Armaković, Sanja J.; Panicker, C. Yohannan
2017-02-01
FT-IR and FT-Raman spectra of N‧-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide were recorded and analyzed. Due to the industrial and biological importance of pyrazole derivatives, we have carried out an extensive quantum chemical study on N‧-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide. The theoretical ground state geometry and electronic structure of the title molecule were optimized by DFT/B3LYP/6-311G++(d,p) method and compared with those of the crystal data. The wave numbers obtained are assigned by potential energy distribution. The ring breathing modes of the benzene rings are assigned theoretically at 1009 cm-1 for the mono substituted phenyl rings. The first order hyperpolarizability is comparable with that of similar derivatives and 16 times that of the standard NLO material urea. Conformational analysis was conducted in order to locate all possible conformations of the title compound, followed by investigation of local reactivity properties by MEP and ALIE surfaces. Natural bond orbital analysis has been carried out to analyse the stability of the molecule arising from hyper-conjugative interactions and charge delocalization. Further, reactive properties via autoxidation and hydrolysis mechanisms have been assessed through calculations of bond dissociation energies and radial distribution functions. Docking results confirmed that the compound was a potential inhibitor of CDK2s and were in agreement with the previous reported studies.
Determination of copper in natural waters and sediments by extraction spectroscopic method
Digital Repository Service at National Institute of Oceanography (India)
Sarma, V.V.; Raju, G.R.K.
A sensitive extraction spectrophotometric method has been developed based on the formation and extraction of Cu(II)-neocuproine-rosenbengal into chloroform. The molar extinction coefficient of the system is 55.500 and Beer's law is obeyed up to 15...
Rantaharju, Taneli; Mansfield, Neil J; Ala-Hiiro, Jussi M; Gunston, Thomas P
2015-01-01
In this paper, alternative assessment methods for whole-body vibration and shocks are compared by means of 70 vibration samples measured from 13 work vehicles, deliberately selected to represent periods containing shocks. Five methodologies (ISO 2631-1:1997, BS 6841:1987, ISO 2631-5:2004, DIN SPEC 45697:2012 and one specified by Gunston [2011], 'G-method') were applied to the vibration samples. In order to compare different evaluation metrics, limiting exposures were determined by calculating times to reach the upper limit thresholds given in the methods. Over 10-fold shorter times to exposure thresholds were obtained for the tri-axial VDV (BS 6841) than for the dominant r.m.s. (ISO 2631-1) when exposures were of high magnitude or contained substantial shocks. Under these exposure conditions, the sixth power approaches (ISO 2631-5, DIN SPEC, G-method) are more stringent than a fourth power VDV method. The r.m.s. method may lead to misleading outcomes especially if a lengthy measurement includes a small number of severe impacts. In conclusion, methodologies produce different evaluations of the vibration severity depending on the exposure characteristics, and the correct method must be selected. Health risks related to whole-body vibration and high acceleration events may be predicted by means of several different methods. This study compares five such methods giving emphasis on their applicability in the presence of shocks. The results showed significant discrepancies between the risk assessments, especially for the most extreme exposures.
Arib Rejab, M. N.; Shukor, S. A. Abdul; Sofian, M. R. Mohd; Inayat-Hussain, J. I.; Nazirah, A.; Asyraf, I.
2017-10-01
This paper presents the results of an experimental work to determine the dynamic stiffness and loss factor of elastomeric mounts. It also presents the results of theoretical analysis to determine the transmissibility and vibration power flow of these mounts, which are associated with their contribution to structure-borne noise. Four types of elastomeric mounts were considered, where three of them were made from green natural rubber material (SMR CV60, Ekoprena and Pureprena) and one made from petroleum based synthetic rubber (EPDM). In order to determine the dynamic stiffness and loss factor of these elastomeric mounts, dynamic tests were conducted using MTS 830 Elastomer Test System. Dynamic stiffness and loss factor of these mounts were measured for a range of frequency between 5 Hz and 150 Hz, and with a dynamic amplitude of 0.2 mm (p-p). The transmissibility and vibration power flow were determined based on a simple 2-Degree-of-Freedom model representing a vibration isolation system with a flexible receiver. This model reprsents the three main parts of a vehicle, which are the powertrain and engine mounting, the flexible structure and the floor of the vehicle. The results revealed that synthetic rubber (EPDM) was only effective at high frequency region. Natural rubber (Ekoprena), on the other hand, was found to be effective at both low and high frequency regions due to its low transmissibility at resonant frequency and its ability to damp the resonance. The estimated structure-borne noise emission showed that Ekoprena has a lower contribution to structure-borne noise as compared to the other types of elastomeric mounts.
On a finite dynamic element method for free vibration analysis of structures
Gupta, K. K.
1976-01-01
This paper explores the concept of finite dynamic elements involving higher order dynamic correction terms in the associated stiffness and mass matrices. Such matrices are then developed for a rectangular prestressed membrane element. Next, efficient analysis techniques for the eigenproblem solution of the resulting quadratic matrix equations are described in detail. These are followed by suitable numerical examples which indicate that employment of such dynamic elements in conjunction with an efficient quadratic matric solution technique will result in a most significant economy in the free vibration analysis of structures.
Energy Technology Data Exchange (ETDEWEB)
Babenko, V A; Sychev, Andrei A [P N Lebedev Physical Institute, Russian Academy of Sciences, Moscow (Russian Federation)
2012-09-30
In exciting water possessing an enhanced optical strength by the radiation of a YAG : Nd{sup 3+} laser with 20-ps pulses, nonlinear scattering of light was detected in the frequency range of the optical second harmonic. A relationship was established of the signal of the nonlinear scattering with a stimulated Raman scattering (SRS) of the laser radiation in water. Near the SRS threshold, the structure was observed in the spectrum of nonlinear scattering, which is related to intermolecular libration vibrations of water molecules. (laser applications and other topics in quantum electronics)
Numerical methods for analysis of structure and ground vibration from moving loads
DEFF Research Database (Denmark)
Andersen, L.; Nielsen, S.R.K.; Krenk, Steen
2007-01-01
An overview of the main theoretical aspects of finite-element and boundary-element modelling of the response to moving loads is given. The moving loads represent sources of noise and vibration generated by moving vehicles, and the analysis describes the propagation of the disturbances generated...... in soil. A finite-element time-domain analysis in convected coordinates with a simple upwind scheme is presented, including a special set of boundary conditions permitting the passage of outgoing waves in the convected coordinate system. The modification of frequency-dependent damping to convected...
Energy Technology Data Exchange (ETDEWEB)
Zhou, Shui-Ting; Huang, Hong-Wu [Hunan University, Changsha (China); Chiu, Yi-Jui; Yu, Guo-Fei [Xiamen University of Technology, Xiamen (China); Yang, Chia-Hao [Taipei Chengshih University of Science and Technology, Taipei (China); Jian, Sheng-Rui [I-Shou University, Kaohsiung (China)
2017-02-15
The Assumed mode method (AMM) and Finite element method (FEM) were used. Their results were compared to investigate the coupled shaft-torsion, disk-transverse, and blade-bending vibrations in a flexible-disk rotor system. The blades were grouped with a spring. The flexible-disk rotor system was divided into three modes of coupled vibrations: Shaft-disk-blade, disk-blade, and blade-blade. Two new modes of coupled vibrations were introduced, namely, lacing wires-blade and lacing wires-disk-blade. The patterns of change of the natural frequencies and mode shapes of the system were discussed. The results showed the following: first, mode shapes and natural frequencies varied, and the results of the AMM and FEM differed; second, numerical calculation results showed three influencing factors on natural frequencies, namely, the lacing wire constant, the lacing wire location, and the flexible disk; lastly, the flexible disk could affect the stability of the system as reflected in the effect of the rotational speed.
The compositional characterisation of Romanian grape seed oils using spectroscopic methods.
Hanganu, Anamaria; Todaşcă, Maria-Cristina; Chira, Nicoleta-Aurelia; Maganu, Maria; Roşca, Sorin
2012-10-15
In the present study, we developed a method for the grape seed oil compositional characterisation using (1)H NMR spectroscopy directly applied on oils without sample derivatisation (as triglycerides). Using (1)H NMR spectroscopy data and systems of chemometric equations, we established the composition of grape seed oils on four classes of fatty acids. Spectral information from (1)H NMR and FT-IR spectroscopy was used to make the differences between grape seed oils and genuine common oils. Applying the PCA (Principal Component Analysis) method to the spectral information, it was evaluated the application potential in authenticity control of grape seed oils from common genuine oils (sunflower, soybean, linseed and rapeseed). Copyright © 2012 Elsevier Ltd. All rights reserved.
Nuclear structure investigations of 84Sr and 86Sr using γ-ray spectroscopic methods
Duckwitz, H.; Petkov, P.; Thomas, T.; Ahn, T.; Blazhev, A.; Cooper, N.; Fransen, C.; Hinton, M.; Ilie, G.; Jolie, J.; Werner, V.
2017-09-01
To investigate the low-spin structure of 84Sr and 86Sr, two fusion-evaporation experiments using the (p,2n) reaction have been performed. The data have been evaluated in terms of γ-ray spectroscopy, i.e. the level scheme was built up, branching intensities were determined, nuclear state spin and parity assignments were made after γγ angular correlation analyses. The previously known level scheme information was extended. In addition, lifetimes were determined by means of the Doppler Shift Attenuation Method (DSAM). In 86Sr, a new method for lifetime determinations, the Spectral Difference Method (SDM), was applied for the first time. In cases where all necessary input variables were known, reduced transition strengths were calculated with Monte Carlo simulated probability density functions. It is stressed that linear error propagation for the calculated errors of reduced transition strengths is not universally applicable. As both nuclei lie in the vicinity of the N=50 neutron shell closure and on a possible proton subshell closure of the 2p3/2 orbital at Z=38, Nuclear Shell Model calculations for 84Sr, 86Sr, and 88Sr have been performed in the truncated (2p3/2, 1f5/2, 2p1/2, 1g9/2) model space for protons and neutrons with the empirical JUN45 residual interaction. The comparison between experimental results and theoretical predictions show a large degree of consistency.
A quantitative solid-state Raman spectroscopic method for control of fungicides.
Ivanova, Bojidarka; Spiteller, Michael
2012-07-21
A new analytical procedure using solid-state Raman spectroscopy within the THz-region for the quantitative determination of mixtures of different conformations of trifloxystrobin (EE, EZ, ZE and ZZ), tebuconazole (1), and propiconazole (2) as an effective method for the fungicide product quality monitoring programmes and control has been developed and validated. The obtained quantities were controlled independently by the validated hybrid HPLC electrospray ionization (ESI) tandem mass spectrometric (MS) and matrix-assisted laser desorption/ionization (MALDI) MS methods in the condensed phase. The quantitative dependences were obtained on the twenty binary mixtures of the analytes and were further tested on the three trade fungicide products, containing mixtures of trifloxystrobin-tebuconazole and trifloxystrobin-propiconazole, as an emissive concentrate or water soluble granules of the active ingredients. The present methods provided sufficient sensitivity as reflected by the metrologic quantities, evaluating the concentration limit of detection (LOD) and quantification (LOQ), linear limit (LL), measurement accuracy and precision, true quantity value, trueness of measurement and more.
DEFF Research Database (Denmark)
Johannessen, Christian; Thulstrup, Peter W.
2007-01-01
Vibrational absorption (VA) and vibrational circular dichroism (VCD) spectroscopy was applied in the analysis of vibrational and low lying electronic transitions of a triplet ground state cobalt(III) coordination compound. The spectroscopic measurements were performed on the tetrabutylammonium salt...
Zhang, Yue; Zhang, Guowen; Li, Yu; Hu, Yuting
2013-03-20
The binding of permethrin (PE) with calf thymus DNA (ctDNA) in physiological buffer (pH 7.4) was investigated by ultraviolet-visible (UV-vis) absorption, fluorescence, circular dichroism (CD), and Fourier transform infrared (FT-IR) spectroscopy merging with multivariate curve resolution-alternating least-squares (MCR-ALS) chemometrics approach. The MCR-ALS was applied to resolve the combined spectroscopic data matrix, which was obtained by UV-vis and fluorescence methods. The concentration profiles of PE, ctDNA, and PE-ctDNA complex and their pure spectra were then successfully obtained. The PE molecular was found to be able to intercalate into the base pairs of ctDNA as evidenced by decreases in resonance light-scattering signal and iodide-quenching effect and increase in ctDNA viscosity. The results of FT-IR spectra indicated that PE was prone to bind to G-C base pairs of ctDNA, and the molecular docking studies were used to validate and clarify the specific binding. The observed changes in CD signals revealed that the DNA turned into a more highly wound form of B-conformation. The calculated thermodynamic parameters, enthalpy change (ΔH°) and entropy change (ΔS°), suggested that hydrogen bonds and van der Waals forces played a predominant role in the binding of PE to ctDNA.
Torres-Climent, A.; Gomis, P.; Martín-Mata, J.; Bustamante, M. A.; Marhuenda-Egea, F. C.; Pérez-Murcia, M. D.; Pérez-Espinosa, A.; Paredes, C.; Moral, R.
2015-01-01
The objective of this work was to study the co-composting process of wastes from the winery and distillery industry with animal manures, using the classical chemical methods traditionally used in composting studies together with advanced instrumental methods (thermal analysis, FT-IR and CPMAS 13C NMR techniques), to evaluate the development of the process and the quality of the end-products obtained. For this, three piles were elaborated by the turning composting system, using as raw materials winery-distillery wastes (grape marc and exhausted grape marc) and animal manures (cattle manure and poultry manure). The classical analytical methods showed a suitable development of the process in all the piles, but these techniques were ineffective to study the humification process during the composting of this type of materials. However, their combination with the advanced instrumental techniques clearly provided more information regarding the turnover of the organic matter pools during the composting process of these materials. Thermal analysis allowed to estimate the degradability of the remaining material and to assess qualitatively the rate of OM stabilization and recalcitrant C in the compost samples, based on the energy required to achieve the same mass losses. FT-IR spectra mainly showed variations between piles and time of sampling in the bands associated to complex organic compounds (mainly at 1420 and 1540 cm-1) and to nitrate and inorganic components (at 875 and 1384 cm-1, respectively), indicating composted material stability and maturity; while CPMAS 13C NMR provided semi-quantitatively partition of C compounds and structures during the process, being especially interesting their variation to evaluate the biotransformation of each C pool, especially in the comparison of recalcitrant C vs labile C pools, such as Alkyl /O-Alkyl ratio. PMID:26418458
Determination of the spectroscopic properties of indium bromide
Mulders, H. C. J.; Rijke, A. J.; Haverlag, M.; Kroesen, G. M. W.
2011-07-01
To develop a more efficient plasma light source, molecules are considered as the prime source of radiation because they can potentially avoid the conversion losses of the low-pressure mercury lamp as well as the thermal losses of the high-pressure mercury lamps. A candidate to serve as the prime radiator in such a lamp could be indium bromide, but spectroscopic data to assess its aptitude are largely unavailable. To increase the knowledge of the spectroscopic properties of these molecules and InBr in particular, an experiment was designed to acquire this information. Laser-induced fluorescence was used to study the radiative properties of InBr for lighting purposes. Using an innovative method to interpret the measured data, detection--excitation (detex) plots, more information can be obtained from the spectra. Also the effect of a background gas and plasma was investigated for both a capacitive and an inductive plasma. Mainly the electronic A-state of InBr was investigated. Results include newly identified rotational transitions, vibrational constants, rotational constants for different vibrational levels, band head wave numbers and Franck-Condon factors for various vibrational transitions.
System and method for damping vibration in a drill string using a magnetorheological damper
Wassell, Mark Ellsworth [Houston, TX; Burgess, Daniel E [Portland, CT; Barbely, Jason R [East Islip, NY
2012-01-03
A system for damping vibration in a drill string can include a magnetorheological fluid valve assembly having a supply of a magnetorheological fluid, a first member, and a second member capable of moving in relation to first member in response to vibration of the drill bit. The first and second members define a first and a second chamber for holding the fluid. Fluid can flow between the first and second chambers in response to the movement of the second member in relation to the first member. The valve assembly can also include a coil for inducing a magnetic field that alters the resistance of the magnetorheological fluid to flow between the first and second chambers, thereby increasing the damping provided by the valve. A remnant magnetic field is induced in one or more components of the magnetorheological fluid valve during operation that can be used to provide the magnetic field for operating the valve so as to eliminate the need to energize the coils during operation except temporarily when changing the amount of damping required, thereby eliminating the need for a turbine alternator power the magnetorheological fluid valve. A demagnetization cycle can be used to reduce the remnant magnetic field when necessary.
Directory of Open Access Journals (Sweden)
M. Sanbi
2015-01-01
Full Text Available Theoretical and numerical results of the modeling of a smart plate are presented for optimal active vibration control. The smart plate consists of a rectangular aluminum piezocomposite plate modeled in cantilever configuration with surface bonded thermopiezoelectric patches. The patches are symmetrically bonded on top and bottom surfaces. A generic thermopiezoelastic theory for piezocomposite plate is derived, using linear thermopiezoelastic theory and Kirchhoff assumptions. Finite element equations for the thermopiezoelastic medium are obtained by using the linear constitutive equations in Hamilton’s principle together with the finite element approximations. The structure is modelled analytically and then numerically and the results of simulations are presented in order to visualize the states of their dynamics and the state of control. The optimal control LQG-Kalman filter is applied. By using this model, the study first gives the influences of the actuator/sensor pair placement and size on the response of the smart plate. Second, the effects of thermoelastic and pyroelectric couplings on the dynamics of the structure and on the control procedure are studied and discussed. It is shown that the effectiveness of the control is not affected by the applied thermal gradient and can be applied with or without this gradient at any time of plate vibrations.
A spectroscopic method for identifying terrestrial biocarbonates and application to Mars
Blanco, A.; Orofino, V.; D'Elia, M.; Fonti, S.; Mastandrea, A.; Guido, A.; Russo, F.
2011-06-01
Searching for traces of extinct and/or extant life on Mars is one of the major objectives for remote-sensing and in situ exploration of the planet. In previous laboratory works we have investigated the infrared spectral modifications induced by thermal processing on different carbonate samples, in the form of fresh shells and fossils of different ages, whose biotic origin is easily recognizable. The goal was to discriminate them from their abiotic counterparts. In general, it is difficult to identify biotic signatures, especially when the organisms inducing the carbonate precipitation have low fossilization potential (i.e. microbes, bacteria, archaea). A wide variety of microorganisms are implicated in carbonate genesis, and their direct characterization is very difficult to evaluate by traditional methods, both in ancient sedimentary systems and even in recent environments. In the present work we apply our analysis to problematic carbonate samples, in which there is no clear evidence of controlled or induced biomineralization. This analysis indicates a very likely biotic origin of the aragonite samples under study, in agreement with the conclusion previously reported by Guido et al. (2007) who followed a completely different approach based on a complex set of sedimentary, petrographic, geochemical and biochemical analyses. We show that our method is reliable for discriminating between biotic and abiotic carbonates, and therefore it is a powerful tool in the search for life on Mars in the next generation of space missions to the planet.
Zhang, Hua-xin; Xiong, Hang-xing; Li, Li-wei
2016-05-01
Icotinib is a highly-selective epidermal growth factor receptor tyrosine kinase inhibitor with preclinical and clinical activity in non-small cell lung cancer, which has been developed as a new targeted anti-tumor drug in China. In this work, the interaction of icotinib and human serum albumin (HSA) were studied by three-dimensional fluorescence spectra, ultraviolet spectra, circular dichroism (CD) spectra, molecular probe and molecular modeling methods. The results showed that icotinib binds to Sudlow's site I in subdomain IIA of HSA molecule, resulting in icotinib-HSA complexes formed at ground state. The number of binding sites, equilibrium constants, and thermodynamic parameters of the reaction were calculated at different temperatures. The negative enthalpy change (ΔHθ) and entropy change (ΔSθ) indicated that the structure of new complexes was stabilized by hydrogen bonds and van der Waals power. The distance between donor and acceptor was calculated according to Förster's non-radiation resonance energy transfer theory. The structural changes of HSA caused by icotinib binding were detected by synchronous spectra and circular dichroism (CD) spectra. Molecular modeling method was employed to unfold full details of the interaction at molecular level, most of which could be supported by experimental results. The study analyzed the probability that serum albumins act as carriers for this new anticarcinogen and provided fundamental information on the process of delivering icotinib to its target tissues, which might be helpful in understanding the mechanism of icotinib in cancer therapy.
A Safrangian; L Naderloo; H Javadikia; M Mostafaei; S. S Mohtasebi
2017-01-01
Introduction Vibrations include a wide range of engineering sciences and discuss from different aspects. One of the aspects is related to various types of engines vibrations, which are often used as power sources in agriculture. The created vibrations can cause lack of comfort and reduce effective work and have bad influence on the health and safety. One of the important parameters of the diesel engine that has the ability to create vibration and knocking is the type of fuel. In this stud...
Xu, Hongliang; Yao, Nannan; Xu, Haoran; Wang, Tianshi; Li, Guiying; Li, Zhengqiang
2013-07-09
This study investigated the interaction between eupatorin and bovine serum albumin (BSA) using ultraviolet-visible (UV-vis) absorption, fluorescence, synchronous fluorescence, circular dichroism (CD) spectroscopies, and molecular modeling at pH 7.4. Results of UV-vis and fluorescence spectroscopies illustrated that BSA fluorescence was quenched by eupatorin via a static quenching mechanism. Thermodynamic parameters revealed that hydrophobic and electrostatic interactions played major roles in the interaction. Moreover, the efficiency of energy transfer, and the distance between BSA and acceptor eupatorin, were calculated. The effects of eupatorin on the BSA conformation were analyzed using UV-vis, CD, and synchronous fluorescence. Finally, the binding of eupatorin to BSA was modeled using the molecular docking method.
Directory of Open Access Journals (Sweden)
Hanggara Sudrajat
2010-06-01
Full Text Available Molecular structures were optimized for the calix[4]arene by ab initio method at the Hartree-Fock level of theory using LANL2DZ and 6-311G basis sets. Conformational equilibrium of four calix[4]arene conformers are reported. The results are compared with experiment, force field, and semiempirical molecular orbital calculations. General trends in relative stabilities of calix[4]arene decrease in following order: cone > partial-cone > 1,2-alternate > 1,3-alternate. The most stable conformer is the cone conformer that is stabilized by an array of four hydrogen bonds and these results agree with the reported experimental observations. All structures were analyzed using theoretical IR, UV-Vis, and 1H NMR spectra attributed to the conformational equilibrium at the Hartree-Fock level of theory using LANL2DZ basis set. Keywords: ab initio calculation, calix[4]arene, conformations, cone
Gopi, D.; Indira, J.; Prakash, V. Collins Arun; Kavitha, L.
2009-09-01
In this paper, we have reported a novel method to synthesize nanoporous hydroxyapatite (HAP) powders by freezing organic-inorganic soft solutions. The formation of porous and crystalline HAP nanopowder was achieved via calcining the samples at 600 °C followed by sintering at temperatures ranging from 900 °C to 1100 °C. The samples were analyzed by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopic (SEM) techniques. The results showed the formation of a carbon free nanoporous hydroxyapatite powders due to the decomposition of organic template enclosing the precipitated HAP. It was also observed that the rapid grain growth with retainment of pores while the crystallinity of the HAP nanopowder increased with the increase in sintering temperature which is substantiated from the XRD and SEM results. Such organized porous materials can act as a better biomaterial for bone tissue engineering.
Zhang, Hua-xin; Xiong, Hang-xing; Li, Li-wei
2016-05-15
Icotinib is a highly-selective epidermal growth factor receptor tyrosine kinase inhibitor with preclinical and clinical activity in non-small cell lung cancer, which has been developed as a new targeted anti-tumor drug in China. In this work, the interaction of icotinib and human serum albumin (HSA) were studied by three-dimensional fluorescence spectra, ultraviolet spectra, circular dichroism (CD) spectra, molecular probe and molecular modeling methods. The results showed that icotinib binds to Sudlow's site I in subdomain IIA of HSA molecule, resulting in icotinib-HSA complexes formed at ground state. The number of binding sites, equilibrium constants, and thermodynamic parameters of the reaction were calculated at different temperatures. The negative enthalpy change (ΔH(θ)) and entropy change (ΔS(θ)) indicated that the structure of new complexes was stabilized by hydrogen bonds and van der Waals power. The distance between donor and acceptor was calculated according to Förster's non-radiation resonance energy transfer theory. The structural changes of HSA caused by icotinib binding were detected by synchronous spectra and circular dichroism (CD) spectra. Molecular modeling method was employed to unfold full details of the interaction at molecular level, most of which could be supported by experimental results. The study analyzed the probability that serum albumins act as carriers for this new anticarcinogen and provided fundamental information on the process of delivering icotinib to its target tissues, which might be helpful in understanding the mechanism of icotinib in cancer therapy. Copyright © 2016 Elsevier B.V. All rights reserved.
PDT in the thoracic cavity: Spectroscopic methods and fluence modeling for treatment planning
Meo, Julia Lauren
PDT for the thoracic cavity provides a promising cancer treatment modality, but improvements in treatment planning, particularly in PDT dosimetry, can be made to improve uniformity of light delivery. When a cavity of arbitrary geometry is illuminated, the fluence increases due to multiple-scattered photons, referred to as the Integrating Sphere Effect (ISE). Current pleural PDT treatment protocol at the University of Pennsylvania monitors light fluence (hereafter simply fluence, measured in W/cm2) via seven isotropic detectors sutured at different locations in thoracic cavity of a patient. This protocol monitors light at discrete locations, but does not provide a measurement of fluence for the thoracic cavity as a whole. Current calculation of light fluence includes direct light only and thus does not account for the unique optical properties of each tissue type present, which in turn affects the accuracy of the calculated light distribution in the surrounding tissue and, in turn, the overall cell death and treatment efficacy. Treatment planning for pleural PDT can be improved, in part, by considering the contribution of scattered light, which is affected by the two factors of geometry and in vivo optical properties. We expanded the work by Willem Star in regards to the ISE in a spherical cavity. A series of Monte Carlo (MC) simulations were run for semi-infinite planar, spherical, and ellipsoidal geometries for a range of optical properties. The results of these simulations are compared to theory and numerical solutions for fluence in the cavity and at the cavity-medium boundary. The development via MC simulations offers a general method of calculating the required light fluence specialized to each patient, based on the treatment surface area. The scattered fluence calculation is dependent on in vivo optical properties (μa and μs') of the tissues treated. Diffuse reflectance and fluorescence spectroscopy methods are used to determine the optical properties and
vibrational spectroscopic investigation of some hofmann
African Journals Online (AJOL)
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4-phenylpyridine, G = 1,4-dioxane and M = Ni, Co and Cd) have been prepared in powder form and their FT-IR and Raman spectra have ... is also known as coordination polymer which is the term given in inorganic chemistry to a metal coordination ... linear optics devices and as magnetic materials [1]. The Hofmann type ...
vibrational spectroscopic investigation of some hofmann
African Journals Online (AJOL)
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Hofmann type compounds are the members of the metal organic frameworks or coordination polymers. One-, two- and three-dimensional CN-bridged metal complex structures made up of building blocks such as linear [Ag(CN)2]-, square planar [Ni(CN)4]2- or tetrahedral [Cd(CN)4]2-, and of the complementary ligands such ...
Molecular structure, vibrational spectroscopic studies and natural ...
Indian Academy of Sciences (India)
Home; Journals; Pramana – Journal of Physics; Volume 74; Issue 5. Molecular structure ... The entropy of the title compound was also performed at HF using the hybrid functional BLYP and B3LYP with 6-31 G(d,p) as basis set levels of theory. Natural bond orbital (NBO) analysis of the title molecule is also carried out.
Arjunan, V.; Santhanam, R.; Marchewka, M. K.; Mohan, S.; Yang, Haifeng
2015-11-01
Tapentadol is a novel opioid pain reliever drug with a dual mechanism of action, having potency between morphine and tramadol. Quantum chemical calculations have been carried out for tapentadol hydrochloride (TAP.Cl) to determine the properties. The geometry is optimised and the structural properties of the compound were determined from the optimised geometry by B3LYP method using 6-311++G(d,p), 6-31G(d,p) and cc-pVDZ basis sets. FT-IR and FT-Raman spectra are recorded in the solid phase in the region of 4000-400 and 4000-100 cm-1, respectively. Frontier molecular orbital energies, LUMO-HOMO energy gap, ionisation potential, electron affinity, electronegativity, hardness and chemical potential are also calculated. The stability of the molecule arising from hyperconjugative interactions and charge delocalisation has been analysed using NBO analysis. The 1H and 13C nuclear magnetic resonance chemical shifts of the molecule are analysed.
Study on interaction of Ligupurpuroside A with bovine serum albumin by multi-spectroscopic methods
Energy Technology Data Exchange (ETDEWEB)
Shen, Liang-liang [College of Life Sciences, Shenzhen Key Laboratory of Marine Bioresources and Ecology/Shenzhen Key Laboratory of Microbial Genetic Engineering, Shenzhen 518060 (China); Xu, Hong, E-mail: xuhong@szu.edu.cn [College of Life Sciences, Shenzhen Key Laboratory of Marine Bioresources and Ecology/Shenzhen Key Laboratory of Microbial Genetic Engineering, Shenzhen 518060 (China); Huang, Feng-wen; Li, Yi; Xiao, Jie; Xiao, Hua-feng; Ying, Ming; Tian, Sheng-li; Yang, Zhen; Liu, Gang; Hu, Zhang-li [College of Life Sciences, Shenzhen Key Laboratory of Marine Bioresources and Ecology/Shenzhen Key Laboratory of Microbial Genetic Engineering, Shenzhen 518060 (China); He, Zhen-dan, E-mail: hezhendan@126.com [School of Medicine, Shenzhen University, Shenzhen 518060 (China); Zhou, Kai [Shenzhen Marine Environment and Resource Monitoring Center, Shenzhen 518060 (China)
2014-10-15
The interaction of Ligupurpuroside A with bovine serum albumin (BSA) has been investigated by fluorescence spectra, UV–vis absorption spectra, three-dimensional (3D) fluorescence spectra, synchronous fluorescence spectra and circular dichroism (CD) spectra along with a molecular docking method. The fluorescence experiments indicate that Ligupurpuroside A can quench the intrinsic fluorescence of BSA through a combined quenching way at the low concentration of Ligupurpuroside A, and a static quenching procedure at the high concentration. The thermodynamic analysis suggests that hydrogen bonds and van der Waals forces are the main forces between BSA and Ligupurpuroside A. According to the theory of Förster's non-radiation energy transfer, the binding distance between BSA and Ligupurpuroside A was calculated to be 2.73 nm, which implies that energy transfer occurs between BSA and Ligupurpuroside A. All these experimental results have been validated by the protein–ligand docking studies which show that Ligupurpuroside A binds to the residues located in the hydrophobic cavity on subdomain IIA of BSA. In addition, conformation change of BSA was observed from three-dimensional fluorescence spectra, synchronous fluorescence spectra and circular dichroism spectra under experimental conditions. - Highlights: • The interaction of Ligupurpuroside A with BSA was investigated. • The fluorescence quenching of BSA induced by Ligupurpuroside A is a combined quenching process. • The main interaction forces were hydrogen bonds and van der Waals forces. • Ligupurpuroside A binding results in a decrease in α-helix.
Kishor Kumar, J; Gunasekaran, S; Loganathan, S; Anand, G; Kumaresan, S
2013-11-01
Glycine is an important amino acid for building up protein synthesis. Single crystal of glycine dimer was grown from aqueous solution by slow evaporation method. Powder X-ray diffraction analysis confirms the crystalline nature of grown crystal. It is interesting to study the molecular structure of a dimer, having well-defined channels formed through amphoterism bonding between CO⋯H bonds with split-valence basis sets, and the conformer is mirror symmetrical, in which the protonated organic cation plays a significant role to have a dimer pattern. Amphiprotic molecules, like dimeric glycine which can either donate or accept a proton (H(+)) from each other. Optical absorption study reveals that the transparency of the crystal in the entire visible region and the cutoff wavelength was found to be 235nm. Powder SHG test and thermogravimetric analysis shows glycine dimer crystal is optically active and thermally stable. The molecular structure, geometry, stability and theoretical vibrational spectra were calculated for glycine as a monomer and as a dimer linked by the amphoterism hydrogen bonding. The theoretical studies were performed using the B3LYP density functional method with the 6-311G (d,p) basis set. The detailed interpretation of the vibrational spectra has been made on the basis of normal coordinate analysis. Copyright © 2013 Elsevier B.V. All rights reserved.
Li, Bin; Bian, Wensheng
2008-07-01
Full-dimensional quantum calculations of vibrational states of C2H2 and C2D2 are performed in the high-energy region (above 20400cm-1 relative to the acetylene minimum). The theoretical scheme is a combination of several methods. To exploit the full parity and permutation symmetry, the CC-HH diatom-diatom Jacobi coordinates are chosen; phase space optimization in combination with physical considerations is used to obtain an efficient radial discrete variable representation, whereas a basis contraction scheme is applied for angular coordinates. The preconditioned inexact spectral transform method combined with an efficient preconditioner is employed to compute eigenstates within a desired spectral window. The computation is efficient. More definite assignments on vinylidene states than previous studies are acquired using the normal mode projection; in particular, a consistent analysis of the ν1 (symmetric CH stretch) state is provided. The computed vinylidene vibrational energy levels are in general good agreement with experiment, and several vinylidene states are reported for the first time.
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Ana I. Ramos
2017-02-01
Full Text Available Background: Aescin, a natural mixture of saponins occurring in Aesculus hippocastanum, exhibits important flebotonic properties, being used in the treatment of chronic venous insufficiency in legs. The inclusion of aescin into cyclodextrins (CDs is a technical solution for its incorporation into the textile of stockings, but details of the physicochemistry of these host–guest systems are lacking. This work investigates the inclusion of aescin into the cavities of two native cyclodextrins, β-CD and γ-CD.Results: The continuous variation method applied to aqueous-phase 1H nuclear magnetic resonance (1H NMR has demonstrated that the preferred CD/aescin inclusion stoichiometries are 2:1 with β-CD and 1:1 with γ-CD. The affinity constant calculated for γ-CD·aescin was 894 M−1, while for 2β-CD·aescin it was estimated to be 715 M−1. Density functional theory (DFT calculations on the interaction of aescin Ib with CDs show that an inclusion can indeed occur and it is further demonstrated that the wider cavity of γ-CD is more adequate to accommodate this large guest. ROESY spectroscopy is consistent with the formation of a complex in which the triterpenic moiety of aescin is included into the cavity of γ-CD. The higher stability of this geometry was confirmed by DFT. Furthermore, DFT calculations were applied to determine the chemical shifts of the protons H3 and H5 of the CDs in the optimised structures of the inclusion complexes. The calculated values are very similar to the experimental data, validating the approach made in this study by NMR.Conclusion: The combination of experimental data from aqueous-state NMR measurements and theoretical calculations has demonstrated that γ-CD is the most suitable host for aescin, although the inclusion also occurs with β-CD. The geometry of the γ-CD·aescin complex is characterised by the inclusion of the triterpene segment of aescin into the host cavity.
Qing, Xinlin (Inventor); Beard, Shawn J. (Inventor); Li, Irene (Inventor)
2013-01-01
Sensors affixed to various such structures, where the sensors can withstand, remain affixed, and operate while undergoing both cryogenic temperatures and high vibrations. In particular, piezoelectric single crystal transducers are utilized, and these sensors are coupled to the structure via a low temperature, heat cured epoxy. This allows the transducers to monitor the structure while the engine is operating, even despite the harsh operating conditions. Aspects of the invention thus allow for real time monitoring and analysis of structures that operate in conditions that previously did not permit such analysis. A further aspect of the invention relates to use of piezoelectric single crystal transducers. In particular, use of such transducers allows the same elements to be used as both sensors and actuators.
Cui, Qiang; Karplus, Martin
2000-01-01
Analytical second derivatives for combined QM/MM calculations have been formulated and implemented in the CHARMM program interfaced with the ab initio quantum mechanical GAMESS and CADPAC programs. This makes possible evaluation of vibrational frequencies and infrared intensities in large systems that cannot be treated effectively by QM or MM alone; examples are polarizable molecules in solution and substrates or transition states in enzymes. Test calculations on a number of systems, including formamide in water, butanol, a model transition state structure for triosephosphate isomerase and the active site model of myoglobin, show that the MM description of the environment can capture much of its polarization effects on the QM region. Thus the implementation of analytical second derivatives within the QM/MM framework has considerable potential for the study of large systems.
American Society for Testing and Materials. Philadelphia
2007-01-01
1.1 This test method describes gamma-ray methods used to nondestructively measure the quantity of 235U, or 239Pu remaining as holdup in nuclear facilities. Holdup occurs in all facilities where nuclear material is processed, in process equipment, in exhaust ventilation systems and in building walls and floors. 1.2 This test method includes information useful for management, planning, selection of equipment, consideration of interferences, measurement program definition, and the utilization of resources (1, 2, 3, 4). 1.3 The measurement of nuclear material hold up in process equipment requires a scientific knowledge of radiation sources and detectors, transmission of radiation, calibration, facility operations and error analysis. It is subject to the constraints of the facility, management, budget, and schedule; plus health and safety requirements; as well as the laws of physics. The measurement process includes defining measurement uncertainties and is sensitive to the form and distribution of the material...
Allodi, Marco A.
. We tentatively observe a new feature in both amorphous solid water and crystalline water at 33 wavenumbers (1 THz). In addition, our studies of mixed and layered ices show how it is possible to identify the location of carbon dioxide as it segregates within the ice by observing its effect on the THz spectrum of water ice. The THz spectra of mixed and layered ices are further analyzed by fitting their spectra features to those of pure amorphous solid water and crystalline water ice to quantify the effects of temperature changes on structure. From the results of this work, it appears that THz spectroscopy is potentially well suited to study thermal transformations within the ice. To advance the study of liquids with THz spectroscopy, we developed a new ultrafast nonlinear THz spectroscopic technique: heterodyne-detected, ultrafast THz Kerr effect (TKE) spectroscopy. We implemented a heterodyne-detection scheme into a TKE spectrometer that uses a stilbazoium-based THz emitter, 4-N,N-dimethylamino-4-N-methyl-stilbazolium 2,4,6-trimethylbenzenesulfonate (DSTMS), and high numerical aperture optics which generates THz electric field in excess of 300 kV/cm, in the sample. This allows us to report the first measurement of quantum beats at terahertz (THz) frequencies that result from vibrational coherences initiated by the nonlinear, dipolar interaction of a broadband, high-energy, (sub)picosecond THz pulse with the sample. Our instrument improves on both the frequency coverage, and sensitivity previously reported; it also ensures a backgroundless measurement of the THz Kerr effect in pure liquids. For liquid diiodomethane, we observe a quantum beat at 3.66 THz (122 wavenumbers), in exact agreement with the fundamental transition frequency of the lowest energy vibration of the molecule. This result provides new insight into dipolar vs. Raman selection rules at terahertz frequencies. To conclude we discuss future directions for the nonlinear THz spectroscopy in the Blake lab
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Jednačak, T.
2013-03-01
Full Text Available Process analytical techniques (PAT involve the monitoring and control of physical and chemical processes as well as the identification of important process parameters in order to obtain the products with desired properties. PAT have been applied in various industrial process phases to ensure better process understanding, quality by optimal design and determination of process disturbances in time. In-line vibrational spectroscopic techniques are one of the major process analytical techniques used today. The most frequently used in-line vibrational spectroscopic techniques are near infrared spectroscopy (NIR, attenuated total reflectance middle infrared spectroscopy (ATR-MIR and Raman spectroscopy (Table 1, Figs. 1 and 2. They provide in situ real-time monitoring of the production processes by using different types of in-line probes (Figs. 3–5 which reduce exposure to hazardous materials and contamination, sample degradation or equilibrium perturbations in the reaction system. Due to the aforementioned advantages, in-line vibrational spectroscopic techniques have been successfully applied for different industrial pur- poses. The analysis of characteristic vibrational bands in in-line infrared and Raman spectra enable the monitoring of different processes such as crystallization, dissolution, polimorphic transitions and chemical reactions (Scheme 1, Figs. 6 and 7. The obtained data are, due to their complexity, very often further processed by multivariate data analysis methods (Fig. 9, such as principal components analysis (PCA and partial least squares (PLS. The basic principles of PCA and PLS are shown in Fig. 8. A number of different in-line vibrational spectroscopic techniques as well as multivariate data analysis methods have been developed recently, but in this article only the most important and most frequently used techniques are described. KUI – 7/2013 Received April 10, 2012 Accepted July 18, 2012
Bagherian, Ali; Sheikhfathollahi, Mahmood
2016-01-01
Topical anesthesia has been widely advocated as an important component of atraumatic administration of intraoral local anesthesia. The aim of this study was to use direct observation of children's behavioral pain reactions during local anesthetic injection using cotton-roll vibration method compared with routine topical anesthesia. Forty-eight children participated in this randomized controlled clinical trial. They received two separate inferior alveolar nerve block or primary maxillary molar infiltration injections on contralateral sides of the jaws by both cotton-roll vibration (a combination of topical anesthesia gel, cotton roll, and vibration for physical distraction) and control (routine topical anesthesia) methods. Behavioral pain reactions of children were measured according to the author-developed face, head, foot, hand, trunk, and cry (FHFHTC) scale, resulting in total scores between 0 and 18. The total scores on the FHFHTC scale ranged between 0-5 and 0-10 in the cotton-roll vibration and control methods, respectively. The mean ± standard deviation values of total scores on FHFHTC scale were lower in the cotton-roll vibration method (1.21 ± 1.38) than in control method (2.44 ± 2.18), and this was statistically significant (P anesthesia in reducing behavioral pain reactions in children during local anesthesia administration.
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Choi, Myung Soo; Yang, Kyong Uk [Chonnam National University, Yeosu (Korea, Republic of); Kondou, Takahiro [Kyushu University, Fukuoka (Japan); Bonkobara, Yasuhiro [University of Miyazaki, Miyazaki (Japan)
2016-03-15
We developed a method for analyzing the free vibration of a structure regarded as a distributed system, by combining the Wittrick-Williams algorithm and the transfer dynamic stiffness coefficient method. A computational algorithm was formulated for analyzing the free vibration of a straight-line beam regarded as a distributed system, to explain the concept of the developed method. To verify the effectiveness of the developed method, the natural frequencies of straight-line beams were computed using the finite element method, transfer matrix method, transfer dynamic stiffness coefficient method, the exact solution, and the developed method. By comparing the computational results of the developed method with those of the other methods, we confirmed that the developed method exhibited superior performance over the other methods in terms of computational accuracy, cost and user convenience.
Hunter, William F.
1967-01-01
A numerical method is Presented for determining the natural vibration frequencies, and the corresponding mode shapes, of a rotating cantilever beam which has a nonuniform, unsymmetrical cross section. Two coupled fourth-order differential equations of motion with variable coefficients are derived which govern the motion of such a beam having deformations in two directions. Through the development and utilization of the integrating matrix, the solution of the differential equations is obtained in the form of an eigenvalue problem. The solutions to the eigenvalue problem are determined by an iteration method based upon a special orthogonality relationship which is derived. Numerical examples, including an application to a twisted propeller blade, are presented with the results of the integrating matrix solutions being compared to exact solutions and experimental data.
Latha, B.; Gunasekaran, S.; Srinivasan, S.; Ramkumaar, G. R.
2014-11-01
The solid phase FTIR and FT-Raman spectra of Losartan have been recorded in the region 400-4000 cm-1. The spectra were interpreted in terms of fundamental modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by Quantum chemical methods. The vibrational frequencies yield good agreement between observed and calculated values. The infrared and Raman spectra were also predicted from the calculated intensities. (1)H and (13)C NMR spectra were recorded and resonance chemical shifts of the molecule were calculated. UV-Visible spectrum of the compound was recorded in the region 200-600 nm and the electronic properties HOMO and LUMO energies calculated by TD-HF approach. NBO atomic charges of the molecules and second order perturbation theory analysis of Fock matrix also calculated and interpreted. The geometrical parameters, energies, harmonic vibrational frequencies, IR intensities, Raman intensities, and absorption wavelengths were compared with experimental and theoretical data of the molecule.
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Xudong Chen
2016-01-01
Full Text Available Comparison study on free vibration of circular cylindrical shells between thin and moderately thick shell theories when using the exact dynamic stiffness method (DSM formulation is presented. Firstly, both the thin and moderately thick dynamic stiffness formulations are examined. Based on the strain and kinetic energy, the vibration governing equations are expressed in the Hamilton form for both thin and moderately thick circular cylindrical shells. The dynamic stiffness is assembled in a similar way as that in classic skeletal theory. With the employment of the Wittrick-Williams algorithm, natural frequencies of circular cylindrical shells can be obtained. A FORTRAN code is written and used to compute the modal characteristics. Numerical examples are presented, verifying the proposed computational framework. Since the DSM is an exact approach, the advantages of high accuracy, no-missing frequencies, and good adaptability to various geometries and boundary conditions are demonstrated. Comprehensive parametric studies on the thickness to radius ratio (h/r and the length to radius ratio (L/r are performed. Applicable ranges of h/r are found for both thin and moderately thick DSM formulations, and influences of L/r on frequencies are also investigated. The following conclusions are reached: frequencies of moderately thick shells can be considered as alternatives to those of thin shells with high accuracy where h/r is small and L/r is large, without any observation of shear locking.
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Shahlaei, Mohsen, E-mail: mohsenshahlaei@yahoo.com [Nano drug delivery research Center, Research Center, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Department of Medicinal Chemistry, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Rahimi, Behnoosh [Department of Medicinal Chemistry, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Student research committee, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Ashrafi-Kooshk, Mohammad Reza [Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Sadrjavadi, Komail [Department of Medicinal Chemistry, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Department of Pharmacognosy and Biotechnology, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Khodarahmi, Reza, E-mail: rkhodarahmi@mbrc.ac.ir [Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of); Department of Pharmacognosy and Biotechnology, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah (Iran, Islamic Republic of)
2015-02-15
Human serum albumin (HSA)-drug binding affinity is one of the major factors that determine the pharmacokinetics, halftime and bioavailability of drugs in various tissues. In the present study, the interaction of olanzapine (OLZ), a thienobenzodiazepine drug, administered for the treatment of schizophrenia and bipolar disorder, with HSA has been studied using spectroscopic methods such as ultraviolet absorbance, fluorescence and FTIR combined with computational procedures. Analyzing of the Stern–Volmer quenching data showed only one primary binding site on HSA with a binding constant of 4.12×10{sup 4} M{sup −1} at 298 K. Thermodynamic analyses showed enthalpy change (ΔH°) and entropy change (ΔS°) were 28.03±3.42 kJ mol{sup −1} and −25.52±11.52 J mol{sup −1} K{sup −1}, respectively. Molecular docking results suggested the hydrophobic residues such as Val{sub 216}, Leu{sub 327}, Ala{sub 350} and polar residues such as Glu{sub 354} play an important role in the drug binding. Decrement in α-helix content of the protein upon OLZ binding was also confirmed by evidences provided by molecular dynamics simulation as well as FTIR spectroscopy. - Highlights: • Leu{sub 327}, Ala{sub 350} as well as hydrophilic residues of HSA play an important role in the binding reaction. • The drug has only one primary binding site on HSA with a binding constant of 4.12×10{sup 4} M{sup −1} at 298 K. • The drug binds near to site I.
Farahani, Bahman Vasheghani; Bardajee, Ghasem Rezanejade; Rajabi, Farzaneh Hosseinpour; Hooshyar, Zari
2015-01-01
This study was designed to examine the interaction of cobalt-3,6,10,13,16,19-hexaazabicyclo[6.6.6]eicosane-1,8-diamine (Co(III) DiAmsar) as a hexadentate ligand with human serum albumin (HSA) and bovine serum albumin (BSA) under physiological conditions in Tris-HCl buffer solution at pH 7.4. To this aim, at first, Co (III) DiAmsar was synthesized and characterized by nuclear magnetic resonance (NMR), and mass spectroscopy and then its interaction with HSA and BSA was investigated by means of various spectroscopic methods (Fourier transform infrared (FT-IR), UV-visible (UV-vis), fluorescence, and cyclic voltammetry (CV)) and molecular docking technique. The results of fluorescence titration revealed that the Co (III) DiAmsar strongly quench the intrinsic fluorescence of HSA and BSA through a static quenching procedure. Binding constants (Ka) and the number of binding sites (n ∼ 1) were calculated using Stern-Volmer equations. The ΔG parameters at different temperatures were calculated. Subsequently, the values of ΔH and ΔS were also calculated, which revealed that the van der Waals and hydrogen bonding interaction splay a major role in Co (III) DiAmsar-HSA and Co (III) DiAmsar-BSA associations. The distance r between donor (HSA and BSA) and acceptor (Co (III) DiAmsar) was obtained according to fluorescence resonance energy transfer. The data obtained by the molecular modeling study revealed the surrounding residues of HSA and BSA around Co (III) DiAmsar.
Harting, Julia; Kleinebudde, Peter
2018-02-02
Raman spectroscopy was evaluated as a process analytical technology (PAT) tool for continuous API quantification during twin-screw wet granulation. Therefore, a Raman probe was implemented in front of the granulator barrel. This setup enabled the collection of Raman spectra upon a constant granule flow. To develop an in-line PLS calibration model, eight binary mixtures of the API and lactose monohydrate with API contents between 5-50% were pre-blended and granulated in a twin-screw granulator with a screw speed of 150 rpm and a powder feed rate of 40 g/min. Water was used as a granulation liquid with different liquid to solid ratios depending on the API content. Ibuprofen and diclofenac sodium were chosen as model drugs and separated PLS models were built for each API. The predictive performance of the developed PLS models was determined by granulating and monitoring new test samples containing different API concentrations. This evaluation showed that the models were able to predict the API concentration with an RMSEP of 0.59% for ibuprofen and 1.5% for diclofenac sodium. In a second part, the developed in-line Raman spectroscopic method was used to determine the API concentration during a split feeding process. Therefore, the API and lactose monohydrate were added by two independently adjustable feeders into the twin-screw granulator barrel. The in-line spectroscopy analysis which was verified by UV-analysis indicated that the mixing ability of the twin-screw granulator was good for the used settings and all adjusted API concentrations. Copyright © 2018. Published by Elsevier B.V.
Chaari, Ali; Fahy, Christine; Chevillot-Biraud, Alexandre; Rholam, Mohamed
2015-01-01
Protein misfolding and amyloid formation are an underlying pathological hallmark in a number of prevalent diseases of protein aggregation ranging from Alzheimer's and Parkinson's diseases to systemic lysozyme amyloidosis. In this context, we have used complementary spectroscopic methods to undertake a systematic study of the self-assembly of hen egg-white lysozyme under agitation during a prolonged heating in acidic pH. The kinetics of lysozyme aggregation, monitored by Thioflavin T fluorescence, dynamic light scattering and the quenching of tryptophan fluorescence by acrylamide, is described by a sigmoid curve typical of a nucleation-dependent polymerization process. Nevertheless, we observe significant differences between the values deduced for the kinetic parameters (lag time and aggregation rate). The fibrillation process of lysozyme, as assessed by the attenuated total reflection-Fourier transform infrared spectroscopy, is accompanied by an increase in the β-sheet conformation at the expense of the α-helical conformation but the time-dependent variation of the content of these secondary structures does not evolve as a gradual transition. Moreover, the tryptophan fluorescence-monitored kinetics of lysozyme aggregation is described by three phases in which the temporal decrease of the tryptophan fluorescence quantum yield is of quasilinear nature. Finally, the generated lysozyme fibrils exhibit a typical amyloid morphology with various lengths (observed by atomic force microscopy) and contain exclusively the full-length protein (analyzed by highly performance liquid chromatography). Compared to the data obtained by other groups for the formation of lysozyme fibrils in acidic pH without agitation, this work provides new insights into the structural changes (local, secondary, oligomeric/fibrillar structures) undergone by the lysozyme during the agitation-induced formation of fibrils.
Directory of Open Access Journals (Sweden)
Ali Chaari
Full Text Available Protein misfolding and amyloid formation are an underlying pathological hallmark in a number of prevalent diseases of protein aggregation ranging from Alzheimer's and Parkinson's diseases to systemic lysozyme amyloidosis. In this context, we have used complementary spectroscopic methods to undertake a systematic study of the self-assembly of hen egg-white lysozyme under agitation during a prolonged heating in acidic pH. The kinetics of lysozyme aggregation, monitored by Thioflavin T fluorescence, dynamic light scattering and the quenching of tryptophan fluorescence by acrylamide, is described by a sigmoid curve typical of a nucleation-dependent polymerization process. Nevertheless, we observe significant differences between the values deduced for the kinetic parameters (lag time and aggregation rate. The fibrillation process of lysozyme, as assessed by the attenuated total reflection-Fourier transform infrared spectroscopy, is accompanied by an increase in the β-sheet conformation at the expense of the α-helical conformation but the time-dependent variation of the content of these secondary structures does not evolve as a gradual transition. Moreover, the tryptophan fluorescence-monitored kinetics of lysozyme aggregation is described by three phases in which the temporal decrease of the tryptophan fluorescence quantum yield is of quasilinear nature. Finally, the generated lysozyme fibrils exhibit a typical amyloid morphology with various lengths (observed by atomic force microscopy and contain exclusively the full-length protein (analyzed by highly performance liquid chromatography. Compared to the data obtained by other groups for the formation of lysozyme fibrils in acidic pH without agitation, this work provides new insights into the structural changes (local, secondary, oligomeric/fibrillar structures undergone by the lysozyme during the agitation-induced formation of fibrils.
Fundamental spectroscopic studies of carbenes and hydrocarbon radicals
Energy Technology Data Exchange (ETDEWEB)
Gottlieb, C.A.; Thaddeus, P. [Harvard Univ., Cambridge, MA (United States)
1993-12-01
Highly reactive carbenes and carbon-chain radicals are studied at millimeter wavelengths by observing their rotational spectra. The purpose is to provide definitive spectroscopic identification, accurate spectroscopic constants in the lowest vibrational states, and reliable structures of the key intermediates in reactions leading to aromatic hydrocarbons and soot particles in combustion.
Energy Technology Data Exchange (ETDEWEB)
Puzzarini, Cristina [Dipartimento di Chimica " Giacomo Ciamician," Università di Bologna, Via Selmi 2, I-40126 Bologna (Italy); Ali, Ashraf [NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Biczysko, Malgorzata; Barone, Vincenzo, E-mail: cristina.puzzarini@unibo.it [Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa (Italy)
2014-09-10
An accurate spectroscopic characterization of protonated oxirane has been carried out by means of state-of-the-art computational methods and approaches. The calculated spectroscopic parameters from our recent computational investigation of oxirane together with the corresponding experimental data available were used to assess the accuracy of our predicted rotational and IR spectra of protonated oxirane. We found an accuracy of about 10 cm{sup –1} for vibrational transitions (fundamentals as well as overtones and combination bands) and, in relative terms, of 0.1% for rotational transitions. We are therefore confident that the spectroscopic data provided herein are a valuable support for the detection of protonated oxirane not only in Titan's atmosphere but also in the interstellar medium.
Spectroscopic and structural elucidation of alanyl-containing dipeptides and their hydrogensquarates
Koleva, Bojidarka B.; Kolev, Tsonko M.; Spiteller, Michael
2008-04-01
The hydrogensquarates of alanyl-containing dipeptides glycylalanine ( H-Gly-Ala-OH) and alanylalanine ( H-Ala-Ala-OH) are characterized structurally by means of quantum chemical ab initio calculations, solid-state linear-dichroic infrared (IR-LD) spectroscopy, 1H and 13C NMR data, ESI-MS, HPLC-MS/MS, TGV and DSC methods. The structures consist in positive charged peptide moiety and negative hydrogensquarate anion (HSq -), stabilizing by strong intermolecular hydrogen bonds. The theoretical and IR-LD spectroscopic data are compared with corresponding ones of zwitterion dipeptides with a view to understanding the structural and conformational changes as well as the IR-spectroscopic ones as a result of hydrogensquarates formation. The strong overlapped and complicated IR-spectroscopic bands typical for hydrogensquarates in solid-state are assigned supporting with the presented vibrational analysis of the dipeptides and of the hydrogensqauarate anion.
Yan, Bo; Sun, Guoxiang
2017-08-24
Liuwei Dihuang Pill, a classical traditional Chinese medicine, has been widely used to treat kidney yin deficiency in China for hundreds of years. Little attention, however, has been paid to quality control methods for this formulation. In the present study, we aimed to establish a comprehensive and practical quality evaluation system for Liuwei Dihuang Pill. Thus, ultraviolet spectroscopic fingerprints and multi-wavelength fusion fingerprints have been proposed for quality consistency evaluation of the popular patent. The similarity analysis of Liuwei Dihuang Pill samples was evaluated by systematic quantitative fingerprint method from qualitative and quantitative perspectives. The results showed that 26 batches of samples were classified into five grades for fusion fingerprints and three grades for ultraviolet spectroscopic fingerprints. Moreover, the fingerprint-efficacy correlation was also established and confirmed through the partial least squares model to visualize the antioxidant activity of Liuwei Dihuang Pill in vitro. In conclusion, these results indicated that integrating ultraviolet spectroscopic fingerprints and multi-wavelength fusion fingerprints coupled with antioxidant activities provide a rapid and effective approach to monitor the quality consistency of Liuwei Dihuang Pill. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Teng, C. [Carrier Corp., Indianapolis, IN (United States); Reynolds, D.D. [Univ. of Nevada, Las Vegas, NV (United States). Dept. of Mechanical Engineering
1998-10-01
Vibration modes associated with a fan impeller, motor, and motor mounting assembly in small air-conditioning units can be excited by motor torque pulsations in single-phase motors. Experimental procedures were developed that can be used to measure the torsional resonance frequencies of the stationary parts (motor stator and motor mounting assembly) and the rotating parts (fan impeller and motor rotor and shaft assembly) of a propeller fan assembly. Impact test procedures, test procedures in which the fan motor is set up to act as a torsional shaker, and procedures that employ the use of a microphone in an anechoic room are presented in this paper.
Directory of Open Access Journals (Sweden)
You-Liang Ding
2015-01-01
Full Text Available Making use of long-term transverse vibration monitoring data of DaShengGuan Bridge, the early-warning method of train running safety of the high-speed railway bridge is established by adopting principal component analysis (PCA method. Firstly, the root mean square (RMS of the transverse acceleration of the main girder is used as the monitoring parameter for the train running safety. The correlation model between the RMS values measured from different positions is further adopted as the evaluating model for the train running safety. Finally, the effects of the environmental changes on the evaluating model are eliminated using the PCA method and the warning index for the train running safety is further constructed. The analysis results show that the correlation between the RMS values of the accelerations from different measuring positions on the main girder can be analyzed by a quadratic polynomial fitting model. The PCA method can effectively remove the environmental effects on the quadratic polynomial fitting model. The proposed warning method provides a good capability for detecting the abnormal changes of the measured transverse accelerations and hence it is suitable for early-warning of the train running safety.
Directory of Open Access Journals (Sweden)
C. Mızrak
2015-01-01
Full Text Available Vibrations are vital for derailment safety and passenger comfort which may occur on rail vehicles due to the truck and nearby conditions. In particular, while traversing a bridge, dynamic interaction forces due to moving loads increase the vibrations even further. In this study, the vertical vibrations of a rail vehicle at the midpoint of a bridge, where the amount of deflection is expected to be maximum, were determined by means of a 1 : 5 scaled roller rig and Newmark-β numerical method. Simulations for different wagon masses and vehicle velocities were performed using both techniques. The results obtained from the numerical and experimental methods were compared and it was demonstrated that the former was accurate with an 8.9% error margin. Numerical simulations were performed by identifying different test combinations with Taguchi experiment design. After evaluating the obtained results by means of an ANOVA analysis, it was determined that the wagon mass had a decreasing effect on the vertical vibrations of the rail vehicle by 2.087%, while rail vehicle velocity had an increasing effect on the vibrations by 96.384%.
Investigation of Tension Forces in A Stay Cable System of A Road Bridge Using Vibration Methods
Directory of Open Access Journals (Sweden)
Hawryszków Paweł
2015-01-01
Full Text Available In the article author presents method of investigation of tension forces in stay cable systems using dynamical methods. Research was carried out during stay cable system installation on WN-24 viaduct near Poznań, that is way it was possible to compare tension forces indicated directly by devices using for tensioning of cable-stayed bridges with results achieved indirectly by means of dynamical methods. Discussion of results was presented. Advantages of dynamical methods and possible fields of application was described. This method, which has been rarely used before, may occur interesting alternative in diagnostics of bridges in comparison to traditional methods.
Pezzotti, Giuseppe; Adachi, Tetsuya; Gasparutti, Isabella; Vincini, Giulio; Zhu, Wenliang; Boffelli, Marco; Rondinella, Alfredo; Marin, Elia; Ichioka, Hiroaki; Yamamoto, Toshiro; Marunaka, Yoshinori; Kanamura, Narisato
2017-02-01
The Raman spectroscopic method has been applied to quantitatively assess the in vitro degree of demineralization in healthy human teeth. Based on previous evaluations of Raman selection rules (empowered by an orientation distribution function (ODF) statistical algorithm) and on a newly proposed analysis of phonon density of states (PDOS) for selected vibrational modes of the hexagonal structure of hydroxyapatite, a molecular-scale evaluation of the demineralization process upon in vitro exposure to a highly acidic beverage (i.e., CocaCola™ Classic, pH = 2.5) could be obtained. The Raman method proved quite sensitive and spectroscopic features could be directly related to an increase in off-stoichiometry of the enamel surface structure since the very early stage of the demineralization process (i.e., when yet invisible to other conventional analytical techniques). The proposed Raman spectroscopic algorithm might possess some generality for caries risk assessment, allowing a prompt non-contact diagnostic practice in dentistry.
Khmaladze, Alexander; Ganguly, Arindam; Raghavan, Mekhala; Kuo, Shiuhyang; Cole, Jacqueline H.; Marcelo, Cynthia L.; Feinberg, Stephen E.; Izumi, Kenji; Morris, Michael D.
2012-01-01
We show the application of near-infrared Raman Spectroscopy to in-vitro monitoring of the viability of tissue constructs (EVPOMEs). During their two week production period EVPOME may encounter thermal, chemical or biochemical stresses that could cause development to cease, rendering the affected constructs useless. We discuss the development of a Raman spectroscopic technique to study EVPOMEs noninvasively, with the ultimate goal of applying it in-vivo. We identify Raman spectroscopic failure indicators for EVPOMEs, which are stressed by temperature, and discuss the implications of varying calcium concentration and pre-treatment of the human keratinocytes with Rapamycin. In particular, Raman spectra show correlation of the peak height ratios of CH2 deformation to phenylalanine ring breathing, providing a Raman metric to distinguish between viable and nonviable constructs. We also show the results of singular value decomposition analysis, demonstrating the applicability of Raman spectroscopic technique to both distinguish between stressed and non-stressed EVPOME constructs, as well as between EVPOMEs and bare AlloDerm® substrates, on which the oral keratinocytes have been cultured. We also discuss complications arising from non-uniform thickness of the AlloDerm® substrate and the cultured constructs, as well as sampling protocols used to detect local stress and other problems that may be encountered in the constructs.
Błasiak, Bartosz; Londergan, Casey H; Webb, Lauren J; Cho, Minhaeng
2017-04-18
The vibrational frequency of a chosen normal mode is one of the most accurately measurable spectroscopic properties of molecules in condensed phases. Accordingly, infrared absorption and Raman scattering spectroscopy have provided valuable information on both distributions and ensemble-average values of molecular vibrational frequencies, and these frequencies are now routinely used to investigate structure, conformation, and even absolute configuration of chemical and biological molecules of interest. Recent advancements in coherent time-domain nonlinear vibrational spectroscopy have allowed the study of heterogeneous distributions of local structures and thermally driven ultrafast fluctuations of vibrational frequencies. To fully utilize IR probe functional groups for quantitative bioassays, a variety of biological and chemical techniques have been developed to site-specifically introduce vibrational probe groups into proteins and nucleic acids. These IR-probe-labeled biomolecules and chemically reactive systems are subject to linear and nonlinear vibrational spectroscopic investigations and provide information on the local electric field, conformational changes, site-site protein contacts, and/or function-defining features of biomolecules. A rapidly expanding library of data from such experiments requires an interpretive method with atom-level chemical accuracy. However, despite prolonged efforts to develop an all-encompassing theory for describing vibrational solvatochromism and electrochromism as well as dynamic fluctuations of instantaneous vibrational frequencies, purely empirical and highly approximate theoretical models have often been used to interpret experimental results. They are, in many cases, based on the simple assumption that the vibrational frequency of an IR reporter is solely dictated by electric potential or field distribution around the vibrational chromophore. Such simplified description of vibrational solvatochromism generally referred to as
Ramalingam, M; Sethuraman, V; Sundaraganesan, N
2011-02-01
The FT-IR and FT-Raman spectra of 7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (7AVCA) were recorded in the region 4000-400 cm(-1) and 3500-10 cm(-1), respectively. Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers were carried out by ab initio HF and density functional theoretical methods invoking 6-311G(d,p) basis set. The differences between the observed and scaled wavenumber values of most of the fundamentals are very small. The electric dipole moment (μ) and the first order hyperpolarizability (β0) values have been computed quantum mechanically. The calculated results show that 7AVCA may have microscopic nonlinear optical (NLO) behavior with non-zero values. A detailed interpretation of the FT-IR and FT-Raman spectra of 7AVCA is reported. The theoretical IR and Raman spectra of 7AVCA have also been constructed. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. Copyright Â© 2010 Elsevier B.V. All rights reserved.
National Research Council Canada - National Science Library
Filippi, P
2008-01-01
... . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1.1.1 General Considerations on Thin Structures . . . . . . . 1.1.2 Overview of the Energy Method . . . . . . . . . . . . . 1.2 Thin Plates...
Akbari, M. R.; Ganji, D. D.; Ahmadi, A. R.; Kachapi, Sayyid H. Hashemi
2014-03-01
In the current paper, a simplified model of Tower Cranes has been presented in order to investigate and analyze the nonlinear differential equation governing on the presented system in three different cases by Algebraic Method (AGM). Comparisons have been made between AGM and Numerical Solution, and these results have been indicated that this approach is very efficient and easy so it can be applied for other nonlinear equations. It is citable that there are some valuable advantages in this way of solving differential equations and also the answer of various sets of complicated differential equations can be achieved in this manner which in the other methods, so far, they have not had acceptable solutions. The simplification of the solution procedure in Algebraic Method and its application for solving a wide variety of differential equations not only in Vibrations but also in different fields of study such as fluid mechanics, chemical engineering, etc. make AGM be a powerful and useful role model for researchers in order to solve complicated nonlinear differential equations.
49 CFR 178.819 - Vibration test.
2010-10-01
... 49 Transportation 2 2010-10-01 2010-10-01 false Vibration test. 178.819 Section 178.819... Testing of IBCs § 178.819 Vibration test. (a) General. The vibration test must be conducted for the... vibration test. (b) Test method. (1) A sample IBC, selected at random, must be filled and closed as for...
CSIR Research Space (South Africa)
Shatalov, M
2011-07-01
Full Text Available New exact solutions of equations of longitudinal vibration of conical and exponential rod are obtained for the Rayleigh-Love model. These solutions are used as reference results for checking accuracy of the method of lines. It is shown...
Lehtonen, Petri; Miettinen, Jari; Keränen, Heimo; Vaarala, Tapio
2008-04-01
Dimension measurements in metal production are getting increasingly important to improve quality and yield. One important measurement is thickness profile, in this case of copper strip. Knowing the strip profile in entrance and exit side of milling line helps optimizing the milling depth and give information about tool wearing. In this study a comparative measurement method was traversing point measurement system. It gives profile as a series of points which take a relatively long time to measure. Now presented method is based on two-side optical triangulation formed by line illuminators and CMOS-cameras and enables instantaneous thickness profile measurement. Results from both sides are fixed together using reference plates on both ends of the measurement area. From 1.3 m stand-off distance, 1.4 m wide measurement area is achieved. This paper presents the measurement method and results of laboratory and on-line tests. Using laser line illumination the accuracy of thickness was 150 μm when measuring 9 mm thick test plate. Accuracy was limited by laser speckle during static calibration. Other illumination method based on white light was therefore tested and the accuracy was 12 μm correspondingly. Measurement time for one profile was 1 second and resolution in cross machine direction 50 mm after averaging. Now presented method enables thickness profile measurement of copper and other metal sheets. Using white light the accuracy is at same level as the present traversing point measurement. Method has also continuous reference measurement to compensate errors caused by vibration; therefore the system can be realized at reasonable cost.
Dynamic Error Analysis Method for Vibration Shape Reconstruction of Smart FBG Plate Structure
Directory of Open Access Journals (Sweden)
Hesheng Zhang
2016-01-01
Full Text Available Shape reconstruction of aerospace plate structure is an important issue for safe operation of aerospace vehicles. One way to achieve such reconstruction is by constructing smart fiber Bragg grating (FBG plate structure with discrete distributed FBG sensor arrays using reconstruction algorithms in which error analysis of reconstruction algorithm is a key link. Considering that traditional error analysis methods can only deal with static data, a new dynamic data error analysis method are proposed based on LMS algorithm for shape reconstruction of smart FBG plate structure. Firstly, smart FBG structure and orthogonal curved network based reconstruction method is introduced. Then, a dynamic error analysis model is proposed for dynamic reconstruction error analysis. Thirdly, the parameter identification is done for the proposed dynamic error analysis model based on least mean square (LMS algorithm. Finally, an experimental verification platform is constructed and experimental dynamic reconstruction analysis is done. Experimental results show that the dynamic characteristics of the reconstruction performance for plate structure can be obtained accurately based on the proposed dynamic error analysis method. The proposed method can also be used for other data acquisition systems and data processing systems as a general error analysis method.
Thompson, Lee M; Lasoroski, Aurélie; Champion, Paul M; Sage, J Timothy; Frisch, Michael J; van Thor, Jasper J; Bearpark, Michael J
2014-02-11
A systematic comparison of different environmental effects on the vibrational modes of the 4-hydroxybenzylidene-2,3-dimethylimidazolinone (HBDI) chromophore using the ONIOM method allows us to model how the molecule's spectroscopic transitions are modified in the Green Fluorescent Protein (GFP). ONIOM(QM:MM) reduces the expense of normal mode calculations when computing the majority of second derivatives only at the MM level. New developments described here for the efficient solution of the CPHF equations, including contributions from electrostatic interactions with environment charges, mean that QM model systems of ∼100 atoms can be embedded within a much larger MM environment of ∼5000 atoms. The resulting vibrational normal modes, their associated frequencies, and dipole derivative vectors have been used to interpret experimental difference spectra (GFPI2-GFPA), chromophore vibrational Stark shifts, and changes in the difference between electronic and vibrational transition dipoles (mode angles) in the protein environment.
A spectral dynamic stiffness method for free vibration analysis of plane elastodynamic problems
Liu, X.; Banerjee, J. R.
2017-03-01
A highly efficient and accurate analytical spectral dynamic stiffness (SDS) method for modal analysis of plane elastodynamic problems based on both plane stress and plane strain assumptions is presented in this paper. First, the general solution satisfying the governing differential equation exactly is derived by applying two types of one-dimensional modified Fourier series. Then the SDS matrix for an element is formulated symbolically using the general solution. The SDS matrices are assembled directly in a similar way to that of the finite element method, demonstrating the method's capability to model complex structures. Any arbitrary boundary conditions are represented accurately in the form of the modified Fourier series. The Wittrick-Williams algorithm is then used as the solution technique where the mode count problem (J0) of a fully-clamped element is resolved. The proposed method gives highly accurate solutions with remarkable computational efficiency, covering low, medium and high frequency ranges. The method is applied to both plane stress and plane strain problems with simple as well as complex geometries. All results from the theory in this paper are accurate up to the last figures quoted to serve as benchmarks.
Sherin Percy Prema Leela, J.; Hemamalini, R.; Muthu, S.; Al-Saadi, Abdulaziz A.
2015-07-01
Capsicum a hill grown vegetable is also known as red pepper or chili pepper. Capsaicin(8-Methyl-N-vanillyl-6-nonenamide) is the active component in chili peppers, which is currently used in the treatment of osteoarthritis, psoriasis and cancer. Fourier transform infrared (FT-IR) spectrum of Capsaicin in the solid phase were recorded in the region 4000-400 cm-1 and analyzed. The vibrational frequencies of the title compound were obtained theoretically by DFT/B3LYP calculations employing the standard 6-311++G(d,p) basis set and were compared with Fourier transform infrared spectrum. Complete vibrational assignment 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. Stability of the molecule arising from hyper conjugative interactions, charge delocalization and intra molecular hydrogen bond-like weak interaction has been analyzed using Natural bond orbital (NBO) analysis by using B3LYP/6-311++G(d,p) method. The results show that electron density (ED) in the σ∗ and π∗ antibonding orbitals and second-order delocalization energies E (2) confirm the occurrence of intra molecular charge transfer (ICT) within the molecule. The dipole moment (μ), polarizability (α) and the hyperpolarizability (β) values of the molecule has been computed. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated.
Vibrational spectroscopy and imaging: applications for tissue engineering.
Querido, William; Falcon, Jessica M; Kandel, Shital; Pleshko, Nancy
2017-10-23
Tissue engineering (TE) approaches strive to regenerate or replace an organ or tissue. The successful development and subsequent integration of a TE construct is contingent on a series of in vitro and in vivo events that result in an optimal construct for implantation. Current widely used methods for evaluation of constructs are incapable of providing an accurate compositional assessment without destruction of the construct. In this review, we discuss the contributions of vibrational spectroscopic assessment for evaluation of tissue engineered construct composition, both during development and post-implantation. Fourier transform infrared (FTIR) spectroscopy in the mid and near-infrared range, as well as Raman spectroscopy, are intrinsically label free, can be non-destructive, and provide specific information on the chemical composition of tissues. Overall, we examine the contribution that vibrational spectroscopy via fiber optics and imaging have to tissue engineering approaches.
Calculation of exact vibration modes for plane grillages by the dynamic stiffness method
Hallauer, W. L., Jr.; Liu, R. Y. L.
1982-01-01
A dynamic stiffness method is developed for the calculation of the exact modal parameters for plane grillages which consist of straight and uniform beams with coincident elastic and inertial axes. Elementary bending-torsion beam theory is utilized, and bending translation is restricted to one direction. The exact bending-torsion dynamic stiffness matrix is obtained for a straight and uniform beam element with coincident elastic and inertial axes. The element stiffness matrices are assembled using the standard procedure of the static stiffness method to form the dynamic stiffness matrix of the complete grillage. The exact natural frequencies, mode shapes, and generalized masses of the grillage are then calculated by solving a nonlinear eigenvalue problem based on the dynamic stiffness matrix. The exact modal solutions for an example grillage are calculated and compared with the approximate solutions obtained by using the finite element method.
Directory of Open Access Journals (Sweden)
FENG HE
2017-03-01
Full Text Available In this paper, an effective tool based on harmonic balance method to assess the forced response of these systems under parametric changes is developed. A flexible rotor with multiple masses supported on a squeeze film damper at one end is investigated and modeled using finite element method. The forced response of this asymmetrically supported system is calculated using the harmonic balance method with a predictor-corrector procedure by changing unidirectional loads, stiffness of centering spring of the damper and the gyroscopic effects of the disks. It is observed that under large unbalance forces, jump phenomenon occurs due to the nonlinear forces of SFD which indicates the presence of multiple harmonics within the response of the SFD operating at high eccentricity ratios and shows the insensitivity of the damper to surrounding gyroscopic variation.
Application of Story-wise Shear Building Identification Method to Actual Ambient Vibration
Directory of Open Access Journals (Sweden)
Kohei eFujita
2015-02-01
Full Text Available A sophisticated and smart story stiffness System Identification (SI method for a shear building model is applied to a full-scale building frame subjected to micro-tremors. The advantageous and novel feature is that not only the modal parameters, such as natural frequencies and damping ratios, but also the physical model parameters, such as story stiffnesses and damping coefficients, can be identified using micro-tremors. While the building responses to earthquake ground motions are necessary in the previous SI method, it is shown in this paper that the micro-tremor measurements in a full-scale 5 story building frame can be used for identification within the same framework. The SI using micro-tremor measurements leads to the enhanced usability of the previously proposed story-wise shear building identification method. The degree of ARX models and cut-off frequencies of band-pass filter are determined to derive reliable results.
Slepian modeling as a computational method in random vibration analysis of hysteretic structures
DEFF Research Database (Denmark)
Ditlevsen, Ove Dalager; Tarp-Johansen, Niels Jacob
1999-01-01
white noise. The computation time for obtaining estimates of relevant statistics on a given accuracy level is decreased by factors of one ormore orders of size as compared to the computation time needed for direct elasto-plastic displacementresponse simulations by vectorial Markov sequence techniques....... Moreover the Slepian method gives valuablephysical insight about the details of the plastic displacement development by time.The paper gives a general self-contained mathematical description of the Slepian method based plasticdisplacement analysis of Gaussian white noise excited EPOs. Experiences...
Assessment of floor vibration using the OS-RMS90 method
Galanti, F.; Heinemeyer, C.; Feldmann, M.; Lentzen, S.
2011-01-01
To achieve flexibility with regard to space-arrangement and occupancy, multi-storey buildings require large span floor structures with a minimum of internal columns and walls. Modern materials and methods of construction are becoming more and more suitable to fulfill these requirements. It is common
A study of online plant modelling methods for active control of sound and vibration
DEFF Research Database (Denmark)
Laugesen, Søren
1996-01-01
Active control systems using the filtered-x algorithm require plant models to describe the relations between the secondary sources and the error sensors. For practical applications online plant modelling may be required if the environment changes significantly. In this study, two dominant methods...
Vibration activity and mobility of structure-borne sound sources by a reception plate method.
Gibbs, B M; Cookson, R; Qi, N
2008-06-01
This paper considers a practical structure-borne sound source characterization for mechanical installations, which are connected to plate-like structures. It describes a laboratory-based measurement procedure, which will yield single values of source strength in a form transferable to a prediction of the structure-borne sound power generated in the installed condition. It is confirmed that two source quantities are required, corresponding to the source activity and mobility. For the source activity, a high-mobility reception plate method is proposed which yields a single value in the form of the sum of the squared free velocities, over the contact points. A low-mobility reception plate method also is proposed which, in conjunction with the above, yields the source mobility in the form of the average magnitude of the effective mobility, again over the contact points. Experimental case studies are described and the applicability of the laboratory data for prediction and limitations of the approach are discussed.
Directory of Open Access Journals (Sweden)
Tamer Ahmed El-Sayed
2017-01-01
Full Text Available The exact solution for multistepped Timoshenko beam is derived using a set of fundamental solutions. This set of solutions is derived to normalize the solution at the origin of the coordinates. The start, end, and intermediate boundary conditions involve concentrated masses and linear and rotational elastic supports. The beam start, end, and intermediate equations are assembled using the present normalized transfer matrix (NTM. The advantage of this method is that it is quicker than the standard method because the size of the complete system coefficient matrix is 4 × 4. In addition, during the assembly of this matrix, there are no inverse matrix steps required. The validity of this method is tested by comparing the results of the current method with the literature. Then the validity of the exact stepped analysis is checked using experimental and FE(3D methods. The experimental results for stepped beams with single step and two steps, for sixteen different test samples, are in excellent agreement with those of the three-dimensional finite element FE(3D. The comparison between the NTM method and the finite element method results shows that the modal percentage deviation is increased when a beam step location coincides with a peak point in the mode shape. Meanwhile, the deviation decreases when a beam step location coincides with a straight portion in the mode shape.
A Practical Method to Increase the Frequency Readability for Vibration Signals
Directory of Open Access Journals (Sweden)
Jean Loius Ntakpe
2016-10-01
Full Text Available Damage detection and nondestructive evaluation of mechanical and civil engineering structures are nowadays very important to assess the integrity and ensure the reliability of structures. Thus, frequency evaluation becomes a crucial issue, since this modal parameter is mainly used in structural integrity assessment. The herein presented study highligts the possibility of increasing the frequency readability by involving a simple and cost-effective method.
Energy Technology Data Exchange (ETDEWEB)
Trendafilova, I, E-mail: Irina.Trendafilova@strath.ac.uk [Department of Mechanical Engineering, University of Strathclyde, 75 Montrose street, Glasgow, G1 1XJ (United Kingdom)
2011-07-19
Vibration-based structural interrogation and health monitoring is a field which is concerned with the estimation of the current state of a structure or a component from its vibration response with regards to its ability to perform its intended function appropriately. One way to approach this problem is through damage features extracted from the measured structural vibration response. This paper suggests to use a new concept for the purposes of vibration-based health monitoring. The correlation between two signals, an input and an output, measured on the structure is used to develop a damage indicator. The paper investigates the applicability of the signal cross-correlation and a nonlinear alternative, the average mutual information between the two signals, for the purposes of structural health monitoring and damage assessment. The suggested methodology is applied and demonstrated for delamination detection in a composite beam.
Bogush, Igor; Ciobu, Victor; Paladi, Florentin
2017-10-01
A computational method for studying molecular vibrations and spectra for symmetrical systems with many degrees of freedom was developed. The algorithm allows overcoming difficulties on the automation of calculus related to the symmetry determination of such oscillations in complex systems with many degrees of freedom. One can find symmetrized displacements and, consequently, obtain and classify normal oscillations and their frequencies. The problem is therefore reduced to the determination of eigenvectors by common numerical methods, and the algorithm simplifies the procedure of symmetry determination for normal oscillations. The proposed method was applied to studying molecular vibrations and spectra of the fullerene molecule C60, and the comparison of theoretical results with experimental data is drawn. The computational method can be further extended to other problems of group theory in physics with applications in clusters and nanostructured materials.
Nataraj, A.; Balachandran, V.; Karthick, T.
2013-01-01
In this work, the vibrational spectral analysis was carried out using Raman and infrared spectroscopy in the range 4000-400 cm-1 and 3500-100 cm-1, respectively, for the 2-hydroxy-5-bromobenzaldehyde (HBB). The experimental spectra were recorded in the solid phase. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-311G++(d,p) method and basis set. Normal co-ordinate calculations were performed with the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between observed and calculated frequencies. Simulation of infrared and Raman spectra utilizing the results of these calculations led to excellent overall agreement with the observed spectral patterns. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The optimized geometric parameters (bond lengths and bond angles) were compared with experimental values of related compound. The stability of the molecule arising from hyper conjugative interactions and the charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The directly calculated ionization potential (IP), electron affinity (EA), electronegativity (χ), electrophilicity index (ω), hardness (η), chemical potential (μ), and first electron excitation (τ) are all correlated with the HOMO and LUMO energies with their molecular properties. These show that charge transfer occurs within the molecule. Furthermore, molecular electrostatic potential maps (MESP) of the molecule have been calculated.
Singh Yadav, Raghvendra; Kuřitka, Ivo; Vilcakova, Jarmila; Havlica, Jaromir; Masilko, Jiri; Kalina, Lukas; Tkacz, Jakub; Švec, Jiří; Enev, Vojtěch; Hajdúchová, Miroslava
2017-12-01
In this work CoFe2O4 spinel ferrite nanoparticles were synthesized by honey mediated sol-gel combustion method and further annealed at higher temperature 500 °C, 700 °C, 900 °C and 1100 °C. The synthesized spinel ferrite nanoparticles is investigated by x-ray diffraction, Raman spectroscopy, Fourier transform infrared (FTIR) spectroscopy, thermogravimetric analysis/differential scanning calorimetry (TGA/DSC), field emission scanning electron microscopy, x-ray photoelectron spectroscopy and vibrating sample magnetometer. The x-ray diffraction study reveals face-centered cubic spinel cobalt ferrite crystal phase formation. The crystallite size and lattice parameter are increased with annealing temperature. Raman and Fourier transform infrared spectra also confirm spinel ferrite crystal structure of synthesized nanoparticles. The existence of cation at octahedral and tetrahedral site in cobalt ferrite nanoparticles is confirmed by x-ray photoelectron spectroscopy. Magnetic measurement shows increased saturation magnetization 74.4 emu g-1 at higher annealing temperature 1100 °C, high coercivity 1347.3 Oe at lower annealing temperature 500 °C, and high remanent magnetization 32.3 emu g-1 at 900 °C annealing temperature. The magnetic properties of synthesized ferrite nanoparticles can be tuned by adjusting sizes through annealing temperature. Furthermore, the dielectric constant and ac conductivity shows variation with frequency (1-107 Hz), grain size and cation redistribution. The modulus spectroscopy study reveals the role of bulk grain and grain boundary towards the resistance and capacitance. The cole-cole plots in modulus formalism also well support the electrical response of nanoparticles originated from both grain and grain boundaries. The dielectric, electrical, magnetic, impedance and modulus spectroscopic characteristics of synthesized CoFe2O4 spinel ferrite nanoparticles demonstrate the applicability of these nanoparticles for magnetic recording, memory
Supharat, Suthep
2016-01-01
Permanent magnet synchronous motor has been widely used in variable speed drive system for various fields, such as industry, household applications, etc., The merits of PMSM are rugged construction, high efficiency, high torque to current ratio, low inertia, etc. Recently, PMSM driven air-conditioners and refrigerators are obviously increased. However, the compressors used in the air-conditioners have the problem that vibration occurs due to the torque pulsation. The frame vibration results i...
Approximate method for calculating free vibrations of a large-wind-turbine tower structure
Das, S. C.; Linscott, B. S.
1977-01-01
A set of ordinary differential equations were derived for a simplified structural dynamic lumped-mass model of a typical large-wind-turbine tower structure. Dunkerley's equation was used to arrive at a solution for the fundamental natural frequencies of the tower in bending and torsion. The ERDA-NASA 100-kW wind turbine tower structure was modeled, and the fundamental frequencies were determined by the simplified method described. The approximate fundamental natural frequencies for the tower agree within 18 percent with test data and predictions analyzed.
An Integral Equation Method for the First-Passage Problem in Random Vibration
DEFF Research Database (Denmark)
Madsen, Peter Hauge; Krenk, Steen
1984-01-01
The first-passage problem for a nonstationary stochastic process is formulated as an integral identity, which produces known bounds and series expansions as special cases, while approximation of the kernel leads to an integral equation for the first-passage probability density function. An accurate......, explicit approximation formula for the kernel is derived, and the influence of uni or multi modal frequency content of the process is investigated. Numerical results provide comparisons with simulation results and alternative methods for narrow band processes, and also the case of a multimodal...
Directory of Open Access Journals (Sweden)
Elin Yusibani
2013-12-01
Full Text Available Application of a curved vibrating wire method (CVM to measure gas viscosity has been widely used. A ﬁne Tungsten wire with 50 mm of diameter is bent into a semi-circular shape and arranged symmetrically in a magnetic ﬁeld of about 0.2 T. The frequency domain is used for calculating the viscosity as a response for forced oscillation of the wire. Internal friction is one of the parameter in the CVM which is has to be measured beforeahead. Internal friction coefﬁcien for the wire material which is the inverse of the quality factor has to be measured in a vacuum condition. The term involving internal friction actually represents the effective resistance of motion due to all non-viscous damping phenomena including internal friction and magnetic damping. The testing of internal friction measurement shows that at different induced voltage and elevated temperature at a vacuum condition, it gives the value of internal friction for Tungsten is around 1 to 4 10-4.
An energy ratio feature extraction method for optical fiber vibration signal
Sheng, Zhiyong; Zhang, Xinyan; Wang, Yanping; Hou, Weiming; Yang, Dan
2017-12-01
The intrusion events in the optical fiber pre-warning system (OFPS) are divided into two types which are harmful intrusion event and harmless interference event. At present, the signal feature extraction methods of these two types of events are usually designed from the view of the time domain. However, the differences of time-domain characteristics for different harmful intrusion events are not obvious, which cannot reflect the diversity of them in detail. We find that the spectrum distribution of different intrusion signals has obvious differences. For this reason, the intrusion signal is transformed into the frequency domain. In this paper, an energy ratio feature extraction method of harmful intrusion event is drawn on. Firstly, the intrusion signals are pre-processed and the power spectral density (PSD) is calculated. Then, the energy ratio of different frequency bands is calculated, and the corresponding feature vector of each type of intrusion event is further formed. The linear discriminant analysis (LDA) classifier is used to identify the harmful intrusion events in the paper. Experimental results show that the algorithm improves the recognition rate of the intrusion signal, and further verifies the feasibility and validity of the algorithm.
Nonlinear vibrations of non-uniform beams by the MTS asymptotic expansion method
Clementi, F.; Demeio, L.; Mazzilli, C. E. N.; Lenci, S.
2015-09-01
The frequency response curves of a non-uniform beam undergoing nonlinear oscillations are determined analytically by the multiple time scale method, which provides approximate, but accurate results. The axial inertia in neglected, and so the equations of motion are statically condensed on the transversal displacement only. The nonlinearity due to the stretching of the axis of the beam is considered. The effects of variable cross-section, of variable material properties and of the distributed axial loading are taken into account in the formulation. They have been illustrated by means of two examples and are also compared with existing results. The main result of this work is that the effects of any type of non-uniformity can be detected by simple formulas.
Li, Q.; Wu, D. J.
2013-09-01
The use of concrete bridges in urban rail transit systems has raised many concerns regarding low-frequency (20-200 Hz) structure-borne noise due to the vibration of bridges when subjected to moving trains. Understanding the mechanism that determines the dominant frequencies of bridge vibrations is essential for both vibration and noise reduction. This paper presents a general procedure based on the force method to obtain the power flows within a coupled vehicle-track-bridge system, the point mobility of the system and the dynamic interaction forces connecting various components. The general coupling system consists of multi-rigid-bodies for the vehicles, infinite Euler beams representing the rails, two-dimensional or three-dimensional elements of the concrete bridges, and spring-dashpot pairs to model the wheel-rail contacts, the vehicle suspensions, the rail pads and the bridge bearings. The dynamic interaction of the coupled system is solved in the frequency domain by assuming the combined wheel-rail roughness moves forward relative to the stationary vehicles. The proposed procedure is first applied to a rail on discrete supports and then to a real urban rail transit U-shaped concrete bridge. The computed results show that the wheel-rail contact forces, the power flows to the rail/bridge subsystem and the accelerations of the bridge are primarily dominated by the contents around the natural frequency of a single wheel adhered to the elastically supported rail. If the ath node of the mth spring-dashpot pair and the bth node of the nth spring-dashpot pair are connected to the same rigid body, then δmnab(ω) can be expressed as δmnab(ω)=-{(}/{Mlω}, where Ml is the mass of the lth rigid body. If the ath node of the mth spring-dashpot pair and the bth node of the nth spring-dashpot pair are connected to the same infinite rail, δmnab(ω) can be expressed as [8] δmnab(ω)=-j{((e-je)}/{4EIk}, where xm and xn are the x-coordinates of the mth and nth spring
Yang, Yue; Gao, Hongwei
2012-04-01
Serotonin (5-hydroxytryptamine, 5-HT) is a monoamine neurotransmitter which plays an important role in treating acute or clinical stress. The comparative performance of different density functional theory (DFT) methods at various basis sets in predicting the molecular structure and vibration spectra of serotonin was reported. The calculation results of different methods including mPW1PW91, HCTH, SVWN, PBEPBE, B3PW91 and B3LYP with various basis sets including LANL2DZ, SDD, LANL2MB, 6-31G, 6-311++G and 6-311+G* were compared with the experimental data. It is remarkable that the SVWN/6-311++G and SVWN/6-311+G* levels afford the best quality to predict the structure of serotonin. The results also indicate that PBEPBE/LANL2DZ level show better performance in the vibration spectra prediction of serotonin than other DFT methods.
Mokhtar, Md Asjad; Kamalakar Darpe, Ashish; Gupta, Kshitij
2017-08-01
The ever-increasing need of highly efficient rotating machinery causes reduction in the clearance between rotating and non-rotating parts and increase in the chances of interaction between these parts. The rotor-stator contact, known as rub, has always been recognized as one of the potential causes of rotor system malfunctions and a source of secondary failures. It is one of few causes that influence both lateral and torsional vibrations. In this paper, the rotor stator interaction phenomenon is investigated in the finite element framework using Lagrange multiplier based contact mechanics approach. The stator is modelled as a beam that can respond to axial penetration and lateral friction force during the contact with the rotor. It ensures dynamic stator contact boundary and more realistic contact conditions in contrast to most of the earlier approaches. The rotor bending-torsional mode coupling during contact is considered and the vibration response in bending and torsion are analysed. The effect of parameters such as clearance, friction coefficient and stator stiffness are studied at various operating speeds and it has been found that certain parameter values generate peculiar rub related features. Presence of sub-harmonics in the lateral vibration frequency spectra are prominently observed when the rotor operates near the integer multiple of its lateral critical speed. The spectrum cascade of torsional vibration shows the presence of bending critical speed along with the larger amplitudes of frequencies close to torsional natural frequency of the rotor. When m × 1/n X frequency component of rotational frequency comes closer to the torsional natural frequency, stronger torsional vibration amplitude is noticed in the spectrum cascade. The combined information from the stator vibration and rotor lateral-torsional vibration spectral features is proposed for robust rub identification.
Energy Technology Data Exchange (ETDEWEB)
Tiryaki, B. [Hacettepe University (Turkey). Dept. of Mining Engineering
2003-12-01
The paper examines the prediction and optimisation of machine vibrations in longwall shearers. Underground studies were carried out at the Middle Anatolian Lignite Mine, between 1993 and 1997. Several shearer drums with different pick lacing arrangements were designed and tested on double-ended ranging longwall shearers employed at the mine. A computer program called the Vibration Analysis Program (VAP) was developed for analysing machine vibrations in longwall shearers. Shearer drums that were tested underground, as well as some provided by leading manufacturers, were analyzed using these programs. The results of the experiments and computer analyses are given in the article. 4 refs., 9 figs.
Peeters, Cédric; Guillaume, Patrick; Helsen, Jan
2017-07-01
The detection and diagnosis of incipient rolling element bearing faults is not an undemanding task and signal analysis of vibration measurements therefore often incorporates the use of various complex processing techniques. One of the key steps in the processing procedure is the proper separation of the bearing signal from other influencing sources like shafts or gears. The latter sources produce deterministic signal components showing up as discrete frequencies in the amplitude spectrum, while bearing signals are assumed to be (quasi-) cyclostationary resulting in a smearing of the bearing frequencies in the spectrum. This property gave rise to the idea of using the cepstrum for the purpose of separating the deterministic signal content from the second-order cyclostationary bearing signal. The cepstrum essentially groups the deterministic multi-harmonic signal content in a cepstral peak at the corresponding quefrency, making it more suitable for easy removal of the discrete frequency peaks. Even though initially there was a tendency to only remove or 'lifter' the selected cepstral peaks, nowadays the full real cepstrum is set to zero instead of only certain quefrency bands. This technique, called cepstrum pre-whitening, is easy to implement, can be performed quickly without the need for additional input parameters or fine-tuning and would be well-suited for practical applications. However, these advantages do come at the cost of some control and insight over the editing procedure of the signal. In order to assess the performance of this cepstrum pre-whitening technique, it is compared to an automated cepstrum editing procedure. It automatically selects certain peaks in the real cepstrum and only sets them to zero instead of the full real cepstrum. Both methods perform quite well in separating deterministic signal content from more random content, but there are some differences to observe when using them for diagnosis purposes. An analysis of the methods is made
Abraham, Christina Susan; Prasana, Johanan Christian; Muthu, S.
2017-06-01
Experimental and theoretical investigations on the molecular structure, electronic and vibrational characteristics of 2-Amino-3-bromo-5-nitropyridine are presented. The vibrational frequencies were obtained by DFT/B3LYP calculations employing 6-311 ++ G (d, p) basis set. This was compared with experimental FT-IR and FT-Raman spectral data. Simulated FT-IR (4000-400 cm- 1) and FT-Raman spectra (4000-100 cm- 1) showed good agreement with the observed spectra. The molecular equilibrium geometry of the title compound was fully optimized. Quantum chemical calculations of the equilibrium geometry and the complete vibrational assignments of wavenumbers using potential energy distribution (PED) were calculated with scaled quantum mechanics. HOMO-LUMO energies, energy gap (ΔE), electronegativity (χ), chemical potential (μ), global hardness (η), softness (S) and the Fukui function were calculated for the title molecule. The title compound has a low softness value (0.239) and the calculated value of electrophilicity index (5.905) describes the biological activity. The stability and charge delocalization of the title molecule were studied by Natural Bond Orbital (NBO) analysis, Non-Linear Optical (NLO) behaviour in terms of first order hyperpolarizability, dipole moment and anisotropy of polarizability and Molecular Electrostatic Potential (MEP) were accounted. The computed values of μ, α and β for the title molecule are 1.851 Debye, 1.723 × 10- 23 esu and 7.428 × 10- 30 esu respectively. The high β value and non-zero value of μ indicate that the title compound might be a good candidate for NLO material. Thermodynamic properties of the title molecule were studied for different temperatures thereby revealing the correlations between heat capacity (C), entropy (S) and enthalpy changes (H) with temperatures. Docking studies of the title compound were scrutinized to predict the preferred binding orientation, affinity and activity of the given compound. The title
Combined spectroscopic and quantum chemical studies of ezetimibe
Prajapati, Preeti; Pandey, Jaya; Shimpi, Manishkumar R.; Srivastava, Anubha; Tandon, Poonam; Velaga, Sitaram P.; Sinha, Kirti
2016-12-01
Ezetimibe (EZT) is a hypocholesterolemic agent used for the treatment of elevated blood cholesterol levels as it lowers the blood cholesterol by blocking the absorption of cholesterol in intestine. Study aims to combine experimental and computational methods to provide insights into the structural and vibrational spectroscopic properties of EZT which is important for explaining drug substance physical and biological properties. Computational study on molecular properties of ezetimibe is presented using density functional theory (DFT) with B3LYP functional and 6-311++G(d,p) basis set. A detailed vibrational assignment has been done for the observed IR and Raman spectra of EZT. In addition to the conformational study, hydrogen bonding and molecular docking studies have been also performed. For conformational studies, the double well potential energy curves have been plotted for the rotation around the six flexible bonds of the molecule. UV absorption spectrum was examined in methanol solvent and compared with calculated one in solvent environment (IEF-PCM) using TD-DFT/6-31G basis set. HOMO-LUMO energy gap of both the conformers have also been calculated in order to predict its chemical reactivity and stability. The stability of the molecule was also examined by means of natural bond analysis (NBO) analysis. To account for the chemical reactivity and site selectivity of the molecules, molecular electrostatic potential (MEPS) map has been plotted. The combination of experimental and calculated results provide an insight into the structural and vibrational spectroscopic properties of EZT. In order to give an insight for the biological activity of EZT, molecular docking of EZT with protein NPC1L1 has been done.
Asami, Takuya; Tamada, Yosuke; Higuchi, Yusuke; Miura, Hikaru
2017-07-01
Conventional ultrasonic metal welding for joining dissimilar metals uses a linear vibration locus, although this method suffers from problems such as low overall weld strength. Our previous studies have shown that ultrasonic welding with a planar vibration locus improves the weld strength. However, the vibration source in our previous studies had problems in longitudinal-torsional vibration controllability and small welding tip. Therefore, the study of the optimal shape of the vibration locus was difficult. Furthermore, improvement of weld strength cannot be expected. We have developed a new ultrasonic vibration source that can control the longitudinal-torsional vibration and can connect to a large welding tip. In this study, we clarified the longitudinal-torsional vibration controllability of the developed ultrasonic vibration source. Moreover, we clarified that using the planar locus of the developed vibration source produced a higher weld strength than our previous studies, and clarified the optimal shape of the vibration locus.
Directory of Open Access Journals (Sweden)
Xingwu Zhang
2016-01-01
Full Text Available Milling vibration is one of the most serious factors affecting machining quality and precision. In this paper a novel hybrid error criterion-based frequency-domain LMS active control method is constructed and used for vibration suppression of milling processes by piezoelectric actuators and sensors, in which only one Fast Fourier Transform (FFT is used and no Inverse Fast Fourier Transform (IFFT is involved. The correction formulas are derived by a steepest descent procedure and the control parameters are analyzed and optimized. Then, a novel hybrid error criterion is constructed to improve the adaptability, reliability and anti-interference ability of the constructed control algorithm. Finally, based on piezoelectric actuators and acceleration sensors, a simulation of a spindle and a milling process experiment are presented to verify the proposed method. Besides, a protection program is added in the control flow to enhance the reliability of the control method in applications. The simulation and experiment results indicate that the proposed method is an effective and reliable way for on-line vibration suppression, and the machining quality can be obviously improved.
Spectroscopic Studies of Molecular Systems relevant in Astrobiology
Fornaro, Teresa
2016-01-01
In the Astrobiology context, the study of the physico-chemical interactions involving "building blocks of life" in plausible prebiotic and space-like conditions is fundamental to shed light on the processes that led to emergence of life on Earth as well as to molecular chemical evolution in space. In this PhD Thesis, such issues have been addressed both experimentally and computationally by employing vibrational spectroscopy, which has shown to be an effective tool to investigate the variety of intermolecular interactions that play a key role in self-assembling mechanisms of nucleic acid components and their binding to mineral surfaces. In particular, in order to dissect the contributions of the different interactions to the overall spectroscopic signals and shed light on the intricate experimental data, feasible computational protocols have been developed for the characterization of the spectroscopic properties of such complex systems. This study has been carried out through a multi-step strategy, starting the investigation from the spectroscopic properties of the isolated nucleobases, then studying the perturbation induced by the interaction with another molecule (molecular dimers), towards condensed phases like the molecular solid, up to the case of nucleic acid components adsorbed on minerals. A proper modeling of these weakly bound molecular systems has required, firstly, a validation of dispersion-corrected Density Functional Theory methods for simulating anharmonic vibrational properties. The isolated nucleobases and some of their dimers have been used as benchmark set for identifying a general, reliable and effective computational procedure based on fully anharmonic quantum mechanical computations of the vibrational wavenumbers and infrared intensities within the generalized second order vibrational perturbation theory (GVPT2) approach, combined with the cost-effective dispersion-corrected density functional B3LYP-D3, in conjunction with basis sets of
Yadav, Vikash Kumar; Mandal, Rahul Shubhra; Puniya, Bhanwar Lal; Singh, Sarman; Yadav, Savita
2015-01-01
SAP-1 is a 113 amino acid long single-chain protein which belongs to the type 2 cystatin gene family. In our previous study, we have purified SAP-1 from human seminal plasma and observed its cross-class inhibitory property. At this time, we report the interaction of SAP-1 with diverse proteases and its binding partners by CD-spectroscopic and molecular docking methods. The circular dichroism (CD) spectroscopic studies demonstrate that the conformation of SAP-1 is changed after its complexation with proteases, and the alterations in protein secondary structure are quantitatively calculated with increase of α-helices and reduction of β-strand content. To get insight into the interactions between SAP-1 and proteases, we make an effort to model the three-dimensional structure of SAP-1 by molecular modeling and verify its stability and viability through molecular dynamics simulations and finally complexed with different proteases using ClusPro 2.0 Server. A high degree of shape complementarity is examined within the complexes, stabilized by a number of hydrogen bonds (HBs) and hydrophobic interactions. Using HB analyses in different protein complexes, we have identified a series of key residues that may be involved in the interactions between SAP-1 and proteases. These findings will assist to understand the mechanism of inhibition of SAP-1 for different proteases and provide intimation for further research.
Directory of Open Access Journals (Sweden)
Wahyu Caesarendra
2017-09-01
Full Text Available This paper presents an empirical study of feature extraction methods for the application of low-speed slew bearing condition monitoring. The aim of the study is to find the proper features that represent the degradation condition of slew bearing rotating at very low speed (≈ 1 r/min with naturally defect. The literature study of existing research, related to feature extraction methods or algorithms in a wide range of applications such as vibration analysis, time series analysis and bio-medical signal processing, is discussed. Some features are applied in vibration slew bearing data acquired from laboratory tests. The selected features such as impulse factor, margin factor, approximate entropy and largest Lyapunov exponent (LLE show obvious changes in bearing condition from normal condition to final failure.
Heidari, Alireza; Anwar Bég, O.; Ghorbani, Mohammadali
2013-02-01
Many empirical potential energy functions have been modeled to represent the potential energy function of a diatomic molecule along whole range of internuclear distance coordinate, whereby one can determine certain molecular constants. Here we employ various potential functions such as Morse, Rydberg, Varshni(II), Varshni(III), Varshni(VI), Pöschl-Teller, Hulburt-Hirschfelder, Lippincott, Frost-Musulin, Linnet, and Rosen-Morse, and the Numerov method to solve the nuclear Schrödinger equation for F2, as an example of a homonuclear diatomic molecule. Herewith, the vibrational and vibration-rotation energy levels are obtained and excellent accuracy is achieved. The potential of employing the Numerov method in engineering physics computations is emphasized.
Samadani, F.; Moradweysi, P.; Ansari, R.; Hosseini, K.; Darvizeh, A.
2017-11-01
In this investigation, the homotopy analysis method (HAM) is utilized for the pull-in and nonlinear vibration analysis of nanobeams based on the stress-driven model (SDM) of nonlocal elasticity theory. The physical properties of nanobeams are assumed not to vary through the thickness. The nonlinear equation of motion and the corresponding boundary condition are derived on the basis of the Euler-Bernoulli beam theory. For the solution purpose, the Galerkin method is employed for reducing the nonlinear partial differential equation to a nonlinear ordinary differential equation in the time domain, and then, the resulting equation is analytically solved using the HAM. In the results section, the influences of different parameters, including nonlocal parameter, electrostatic and intermolecular van der Waals forces and fringing field effect changes on the pull-in and nonlinear vibration response are investigated.
Pessoa, Renato; Castro, Marcos A.; Amaral, Orlando A. V.; Fonseca, Tertius L.
2005-08-01
In this work we report results of CPHF calculations, including vibrational corrections, for the dynamic polarizability and first hyperpolarizability of the LiF molecule. Vibrational corrections were computed through the Numerov-Cooley and perturbation-theoretic methods. Comparison between the results obtained using both methods shows that first-order perturbation-theoretic provides a good approximation for the zpva contribution. The double-harmonic-oscillator approximation is reliable for the pv contributions of αzz, βxxz and βzxx, while [ μα] 0 + [ μ3] I is a good approximation for βzzz. CCSD(T) results obtained for the pv contribution show that the electron correlation effects are small for the polarizability but significant for the first hyperpolarizability.
Kozlov, Victor; Ivanova, Alevtina; Schipitsyn, Vitalii; Stambouli, Moncef
2014-10-01
The paper is concerned with dynamics of light solid in cavity with liquid subjected to rotational vibration in the external force field. New vibrational phenomenon - diving of a light cylinder to the cavity bottom is found. The experimental investigation of a horizontal annulus with a partition has shown that under vibration a light body situated in the upper part of the layer is displaced in a threshold manner some distance away from the boundary. In this case the body executes symmetric tangential oscillations. An increase of the vibration intensity leads to a tangential displacement of the body near the external boundary. This displacement is caused by the tangential component of the vibrational lift force, which appears as soon as the oscillations lose symmetry. In this case the trajectory of the body oscillatory motion has the form of a loop. The tangential lift force makes stable the position of the body on the inclined section of the layer and even in its lower part. A theoretical interpretation has been proposed, which explains stabilization of a quasi-equilibrium state of a light body near the cavity bottom in the framework of vibrational hydromechanics.
Trillo, Cristina; Doval, Angel F; Mendoza-Santoyo, Fernando; Pérez-López, Carlos; de la Torre-Ibarra, Manuel; Deán, J Luis
2009-09-28
The combination of a high-speed TV holography system and a 3D Fourier-transform data processing is proposed for the analysis of multimode vibrations in plates. The out-of-plane displacement of the object under generic vibrational excitation is resolved in time by the fast acquisition rate of a high-speed camera, and recorded in a sequence of interferograms with spatial carrier. A full-field temporal history of the multimode vibration is thus obtained. The optical phase of the interferograms is extracted and subtracted from the phase of a reference state to yield a sequence of optical phase-change maps. Each map represents the change undergone by the object between any given state and the reference state. The sequence of maps is a 3D array of data (two spatial dimensions plus time) that is processed with a 3D Fourier-transform algorithm. The individual vibration modes are separated in the 3D frequency space due to their different vibration frequencies and, to a lesser extent, to the different spatial frequencies of the mode shapes. The contribution of each individual mode (or indeed the superposition of several modes) to the dynamic behaviour of the object can then be separated by means of a bandpass filter (or filters). The final output is a sequence of complex-valued maps that contain the full-field temporal history of the selected mode (or modes) in terms of its mechanical amplitude and phase. The proof-of-principle of the technique is demonstrated with a rectangular, fully clamped, thin metal plate vibrating simultaneously in several of its natural resonant frequencies under white-noise excitation.
Leela, J Sherin Percy Prema; Hemamalini, R; Muthu, S; Al-Saadi, Abdulaziz A
2015-07-05
Capsicum a hill grown vegetable is also known as red pepper or chili pepper. Capsaicin(8-Methyl-N-vanillyl-6-nonenamide) is the active component in chili peppers, which is currently used in the treatment of osteoarthritis, psoriasis and cancer. Fourier transform infrared (FT-IR) spectrum of Capsaicin in the solid phase were recorded in the region 4000-400 cm(-1) and analyzed. The vibrational frequencies of the title compound were obtained theoretically by DFT/B3LYP calculations employing the standard 6-311++G(d,p) basis set and were compared with Fourier transform infrared spectrum. Complete vibrational assignment 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. Stability of the molecule arising from hyper conjugative interactions, charge delocalization and intra molecular hydrogen bond-like weak interaction has been analyzed using Natural bond orbital (NBO) analysis by using B3LYP/6-311++G(d,p) method. The results show that electron density (ED) in the σ∗ and π∗ antibonding orbitals and second-order delocalization energies E (2) confirm the occurrence of intra molecular charge transfer (ICT) within the molecule. The dipole moment (μ), polarizability (α) and the hyperpolarizability (β) values of the molecule has been computed. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated. Copyright © 2015 Elsevier B.V. All rights reserved.
Yamada, Yuji; Mikami, Naohiko; Ebata, Takayuki
2004-01-01
A picosecond time-resolved IR-UV pump-probe spectroscopic study was carried out for the intramolecular vibrational energy redistribution of the OH/OD stretching vibration of isolated phenol and its isotopomers in supersonic beams. The time evolution due to IVR showed a significant isotope effect; the OH stretch vibration showed a single exponential decay and its lifetime is greatly lengthened upon the deuterium substitution of the CH group. The OD stretch vibration exhibited prominent quantum...
Spectroscopic imaging: basic principles.
Skoch, Antonin; Jiru, Filip; Bunke, Jürgen
2008-08-01
Spectroscopic imaging (SI) is a method that enables the measurement of the spatial distribution of metabolite concentrations in tissue. In this paper, an overview of measurement and processing techniques for SI is given. First, the basic structure of SI pulse sequences is introduced and the concepts of k-space, point spread function and spatial resolution are described. Then, special techniques are presented for the purpose of eliminating spurious signals and reducing measurement time. Finally, basic post-processing of SI data and the methods for viewing the results of SI measurement are summarized.
Wang, Yan-Qing; Zhang, Hong-Mei
2015-08-01
Bisphenol A and its analogues have carcinogenic potentials and toxicities. However, there are lacks of studies elucidating gene toxic interactions of bisphenols with DNA. In this work, the binding modes of five bisphenol compounds with calf thymus DNA were characterized. The multi-spectroscopic experimental results indicated that the fluorescence quenching of bisphenols by calf thymus DNA point to groove binding. The ultraviolet visible and circular dichroism spectral data displayed that bisphenols partly induced conformational changes of calf thymus DNA. In addition, the binding constants of bisphenol A, diphenolic acid, bisphenol AF, bisphenol AP, bisphenol fluorine with calf thymus DNA obtained from fluorescence emission spectra were 1.09×10(4), 3.65×10(4), 4.46×10(4), 1.69×10(4), 4.49×10(4)Lmol(-1) at 298.15K, which indicated that the multi-noncovalent binding forces were involved in the binding processes. In silico investigations indicated that DNA has the preferable binding sites binding with bisphenols by minor groove binding and electrons transfer from DNA bases to bisphenols occurred. In addition, the structural differences of these five bisphenols partly affected the binding ability of them with DNA. Copyright © 2015 Elsevier B.V. All rights reserved.
Directory of Open Access Journals (Sweden)
Yan-Song Gao
2010-06-01
Full Text Available The non-cooperative or sequential events which occur during protein thermal denaturation are closely correlated with protein folding, stability, and physiological functions. In this research, the sequential events of human brain-type creatine kinase (hBBCK thermal denaturation were studied by differential scanning calorimetry (DSC, CD, and intrinsic fluorescence spectroscopy. DSC experiments revealed that the thermal denaturation of hBBCK was calorimetrically irreversible. The existence of several endothermic peaks suggested that the denaturation involved stepwise conformational changes, which were further verified by the discrepancy in the transition curves obtained from various spectroscopic probes. During heating, the disruption of the active site structure occurred prior to the secondary and tertiary structural changes. The thermal unfolding and aggregation of hBBCK was found to occur through sequential events. This is quite different from that of muscle-type CK (MMCK. The results herein suggest that BBCK and MMCK undergo quite dissimilar thermal unfolding pathways, although they are highly conserved in the primary and tertiary structures. A minor difference in structure might endow the isoenzymes dissimilar local stabilities in structure, which further contribute to isoenzyme-specific thermal stabilities.
Vibrational and theoretical study of selected diacetylenes.
Roman, Maciej; Baranska, Malgorzata
2013-11-01
Six commonly used disubstituted diacetylenes with short side-chains (RCCCCR, where R=CH2OH, CH2OPh, C(CH3)2OH, C(CH3)3, Si(CH3)3, and Ph) were analyzed using vibrational spectroscopy and quantum-chemical calculations to shed new light on structural and spectroscopic properties of these compounds. Prior to that the conformational analysis of diacetylenes was performed to search the Potential Energy Surface for low-energy minima. Theoretical investigations were followed by the potential energy distribution (PED) analysis to gain deeper insight into FT-Raman and FT-IR spectra that, in some cases, were recorded for the first time for the studied compounds. The analysis was focused mainly on spectral features of the diacetylene system sensitive to the substitution. Shifts of the characteristic bands and changes in bond lengths were observed when changing the substituent. Furthermore, Fermi resonance was observed in the vibrational spectra of some diacetylenes. FT-IR spectra were measured by using two methods, i.e. transmission (with KBr substrate) and Attenuated Total Reflection (ATR), showing the latter adequate and fast tool for IR measurements of diacetylenes. Additionally, Surface Enhanced Raman Spectroscopy (SERS) was applied for phenyl derivative for the first time to study its interaction with metallic nanoparticles that seems to be perpendicular. Copyright © 2013 Elsevier B.V. All rights reserved.
Vibration Sensitive Keystroke Analysis
Lopatka, M.; Peetz, M.-H.; van Erp, M.; Stehouwer, H.; van Zaanen, M.
2009-01-01
We present a novel method for performing non-invasive biometric analysis on habitual keystroke patterns using a vibration-based feature space. With the increasing availability of 3-D accelerometer chips in laptop computers, conventional methods using time vectors may be augmented using a distinct
El-Masry, Amal A; Hammouda, Mohammed E A; El-Wasseef, Dalia R; El-Ashry, Saadia M
2018-02-15
Two simple, sensitive, rapid, validated and cost effective spectroscopic methods were established for quantification of antihistaminic drug azelastine (AZL) in bulk powder as well as in pharmaceutical dosage forms. In the first method (A) the absorbance difference between acidic and basic solutions was measured at 228nm, whereas in the second investigated method (B) the binary complex formed between AZL and Eosin Y in acetate buffer solution (pH3) was measured at 550nm. Different criteria that have critical influence on the intensity of absorption were deeply studied and optimized so as to achieve the highest absorption. The proposed methods obeyed Beer's low in the concentration range of (2.0-20.0μg·mL-1) and (0.5-15.0μg·mL-1) with % recovery±S.D. of (99.84±0.87), (100.02±0.78) for methods (A) and (B), respectively. Furthermore, the proposed methods were easily applied for quality control of pharmaceutical preparations without any conflict with its co-formulated additives, and the analytical results were compatible with those obtained by the comparison one with no significant difference as insured by student's t-test and the variance ratio F-test. Validation of the proposed methods was performed according the ICH guidelines in terms of linearity, limit of quantification, limit of detection, accuracy, precision and specificity, where the analytical results were persuasive. Copyright © 2017 Elsevier B.V. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Michaelides, P G; Apostolellis, P G; Fassois, S D, E-mail: mixail@mech.upatras.gr, E-mail: fassois@mech.upatras.gr [Laboratory for Stochastic Mechanical Systems and Automation (SMSA), Department of Mechanical and Aeronautical Engineering, University of Patras, GR 265 00 Patras (Greece)
2011-07-19
Vibration-based damage detection and identification in a laboratory cable-stayed bridge model is addressed under inherent, environmental, and experimental uncertainties. The problem is challenging as conventional stochastic methods face difficulties due to uncertainty underestimation. A novel method is formulated based on identified Random Coefficient Pooled ARX (RCP-ARX) representations of the dynamics and statistical hypothesis testing. The method benefits from the ability of RCP models in properly capturing uncertainty. Its effectiveness is demonstrated via a high number of experiments under a variety of damage scenarios.
Felici, A.; Trombetta, C.; Abundo, P.; Foti, C.; Rosato, N.
2012-10-01
Mechanical vibrations application is increasingly common in clinical practice due to the effectiveness induced by these stimuli on the human body. Local vibration (LV) application allows to apply and act only where needed, focusing the treatment on the selected body segment. An experimental device for LV application was used to generate the vibrations. The aim of this study was to detect and analyze the metabolic effects induced by LV on the brachial bicep muscle by means of an oximeter. This device monitors tissue and muscle oxygenation using NIRS (Near Infrared Spectroscopy) and is able to determine the concentration of haemoglobin and oxygen saturation in the tissue. In a preliminary stage we also investigated the effects induced by LV application, by measuring blood pressure, heart rate, oxygen saturation and temperature. These data confirmed that the effects induced by LV application are actually localized. The results of the measurements obtained using the oximeter during the vibration application, have shown a variation of the concentrations. In particular an increase of oxygenate haemoglobin was shown, probably caused by an increased muscle activity and/or a rise in local temperature detected during the application.
Directory of Open Access Journals (Sweden)
Dwi Priyanta
2016-12-01
Full Text Available Subsea pipeline is a transportation infrastructure of oil and gas as an alternative for ship tanker. The uneven topography surface of the sea floor resulting the pipe undergoes free span. The free span is a condition endured by the pipe where the pipe position has distance or gap with the seabed supported by two pivot. The free span is at risk of experiencing a vibration caused by the presence of dynamic load that is current and the wave. The vibration that occurs is the impact of the presence of the phenomenon of Vortex Induced Vibration (VIV. The Phenomenon Of VIV occur on a cylindrical component caused by ocean currents, causing the occurrence of vibration by the movement of fluid on the pipe so that it raises the vortex at the rear of the direction of oncoming flow. One way to dampen or reduce the impact of VIV is by adding suppresion device. VIV suppression device is a tool that is installed on the pipeline on offshore piping installationcthat serves to dampen or reduce the impact of VIV. One of the simulations used to know the characteristics of a fluid is to use (CFD Computational Fluid Dynamic. With the addition of suppression device can add the rest of the operating time on a free span of affected VIV, on the condition of free span critical exposed VIV (Vortex Induced Vibration value has a life time on plain pipe 44.21 years, on pipe with 53.09 years and Fairing on the pipe with the Helical strike 52.95 year.
Directory of Open Access Journals (Sweden)
Anis Hamizah
2017-01-01
Full Text Available The consumers interest in gelatin authentication is high due to allergic reactions and adoption of Halal and Kosher eating cultures. This research investigated browning development due to enzymatic hydrolysis and presence of Cu2+ during Maillard reaction of fish, porcine, and bovine gelatin. The rate of browning index samples showed two phases—rapid and slow—for all the gelatin samples and changes in browning index (ΔBindex were increased (>100% in presence of Cu2+. ΔBindex of enzymatic hydrolysates were different among the gelatin species. Fish gelatin hydrolyzate displayed > 400% increase in browning in the first six hours compared to gelatin hydrolyzates from porcine (200% and bovine (140%. The variation in ΔBindex of chymotrypsin digested gelatin in presence of Cu2+ could be valuable for the development of an efficient UV-spectroscopic method for gelatin differentiation.
Hamizah, Anis; Hammed, Ademola Monsur; Asiyanbi-H, Tawakalit Tope; Mirghani, Mohamed Elwathig Saeed; Jaswir, Irwandi; Ahamad Fadzillah, Nurrulhidayah Binti
2017-01-01
The consumers interest in gelatin authentication is high due to allergic reactions and adoption of Halal and Kosher eating cultures. This research investigated browning development due to enzymatic hydrolysis and presence of Cu(2+) during Maillard reaction of fish, porcine, and bovine gelatin. The rate of browning index samples showed two phases-rapid and slow-for all the gelatin samples and changes in browning index (ΔBindex) were increased (>100%) in presence of Cu(2+). ΔBindex of enzymatic hydrolysates were different among the gelatin species. Fish gelatin hydrolyzate displayed > 400% increase in browning in the first six hours compared to gelatin hydrolyzates from porcine (200%) and bovine (140%). The variation in ΔBindex of chymotrypsin digested gelatin in presence of Cu(2+) could be valuable for the development of an efficient UV-spectroscopic method for gelatin differentiation.
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.
Rapid identification of single microbes by various Raman spectroscopic techniques
Rösch, Petra; Harz, Michaela; Schmitt, Michael; Peschke, Klaus-Dieter; Ronneberger, Olaf; Burkhardt, Hans; Motzkus, Hans-Walter; Lankers, Markus; Hofer, Stefan; Thiele, Hans; Popp, Jürgen
2006-02-01
A fast and unambiguous identification of microorganisms is necessary not only for medical purposes but also in technical processes such as the production of pharmaceuticals. Conventional microbiological identification methods are based on the morphology and the ability of microbes to grow under different conditions on various cultivation media depending on their biochemical properties. These methods require pure cultures which need cultivation of at least 6 h but normally much longer. Recently also additional methods to identify bacteria are established e.g. mass spectroscopy, polymerase chain reaction (PCR), flow cytometry or fluorescence spectroscopy. Alternative approaches for the identification of microorganisms are vibrational spectroscopic techniques. With Raman spectroscopy a spectroscopic fingerprint of the microorganisms can be achieved. Using UV-resonance Raman spectroscopy (UVRR) macromolecules like DNA/RNA and proteins are resonantly enhanced. With an excitation wavelength of e.g. 244 nm it is possible to determine the ratio of guanine/cytosine to all DNA bases which allows a genotypic identification of microorganisms. The application of UVRR requires a large amount of microorganisms (> 10 6 cells) e.g. at least a micro colony. For the analysis of single cells micro-Raman spectroscopy with an excitation wavelength of 532 nm can be used. Here, the obtained information is from all type of molecules inside the cells which lead to a chemotaxonomic identification. In this contribution we show how wavelength dependent Raman spectroscopy yields significant molecular information applicable for the identification of microorganisms on a single cell level.
Scholz, Ricardo; Frost, Ray L.; Xi, Yunfei; Graça, Leonardo M.; Lagoeiro, Leonardo; López, Andrés
2013-05-01
This research was undertaken on phosphophyllite sample from the Hagendorf Süd pegmatite, Bavaria, Germany. Chemical analysis was carried out by Scanning Electron Microscope in the EDS mode and indicates a zinc and iron phosphate with partial substitution of manganese, which partially replaced iron. The calculated chemical formula of the studied sample was determined to be: Zn2(Fe0.65, Mn0.35)∑1.00(PO4)2·4(H2O). The intense Raman peak at 995 cm-1 is assigned to the ν1PO43- symmetric stretching mode and the two Raman bands at 1073 and 1135 cm-1 to the ν3PO43- antisymmetric stretching modes. The ν4PO43- bending modes are observed at 505, 571, 592 and 653 cm-1 and the ν2PO43- bending mode at 415 cm-1. The sharp Raman band at 3567 cm-1 attributed to the stretching vibration of OH units brings into question the actual formula of phosphophyllite. Vibrational spectroscopy enables an assessment of the molecular structure of phosphophyllite to be assessed.
Cao, Bochao
Slender structures representing civil, mechanical and aerospace systems such as long-span bridges, high-rise buildings, stay cables, power-line cables, high light mast poles, crane-booms and aircraft wings could experience vortex-induced and buffeting excitations below their design wind speeds and divergent self-excited oscillations (flutter) beyond a critical wind speed because these are flexible. Traditional linear aerodynamic theories that are routinely applied for their response prediction are not valid in the galloping, or near-flutter regime, where large-amplitude vibrations could occur and during non-stationary and transient wind excitations that occur, for example, during hurricanes, thunderstorms and gust fronts. The linear aerodynamic load formulation for lift, drag and moment are expressed in terms of aerodynamic functions in frequency domain that are valid for straight-line winds which are stationary or weakly-stationary. Application of the frequency domain formulation is restricted from use in the nonlinear and transient domain because these are valid for linear models and stationary wind. The time-domain aerodynamic force formulations are suitable for finite element modeling, feedback-dependent structural control mechanism, fatigue-life prediction, and above all modeling of transient structural behavior during non-stationary wind phenomena. This has motivated the developing of time-domain models of aerodynamic loads that are in parallel to the existing frequency-dependent models. Parameters defining these time-domain models can be now extracted from wind tunnel tests, for example, the Rational Function Coefficients defining the self-excited wind loads can be extracted using section model tests using the free vibration technique. However, the free vibration method has some limitations because it is difficult to apply at high wind speeds, in turbulent wind environment, or on unstable cross sections with negative aerodynamic damping. In the current
Rosen, I. G.
1986-01-01
Rayleigh-Ritz methods for the approximation of the natural modes for a class of vibration problems involving flexible beams with tip bodies using subspaces of piecewise polynomial spline functions are developed. An abstract operator-theoretic formulation of the eigenvalue problem is derived and spectral properties investigated. The existing theory for spline-based Rayleigh-Ritz methods applied to elliptic differential operators and the approximation properties of interpolatory splines are used to argue convergence and establish rates of convergence. An example and numerical results are discussed.
Energy Technology Data Exchange (ETDEWEB)
Ernest, Vinita; Sekar, Gajalakshmi; Mukherjee, Amitava; Chandrasekaran, N., E-mail: nchandrasekaran@vit.ac.in
2014-02-15
Functionalizing silver nanoparticles (AgNPs) with biomolecules have a number of applications in catalysis, sensing, pharmaceutics and therapy. For the first time, herein we report the interaction of amylase-AgNPs through various spectroscopic techniques. AgNPs are synthesized and characterized by UV–vis spectroscopy, transmission electron microscopy (TEM) and Dynamic Light Scattering (DLS). The binding of AgNPs to α-amylase are investigated by UV–vis, fluorescence, circular dichroism and FTIR spectroscopic techniques. Absorption intensity and Stern–Volmer plots confirmed the formation of the ground state complex with AgNPs. The quenching of the intrinsic protein fluorescence in the presence of different concentrations of AgNP was observed. The apparent binding constant (K) and number of binding sites (n) was calculated from the Stern–Volmer plot was found to be 4.92×10{sup 3}, 3.8×10{sup 3} and 1.57, 1.3 for porcine pancreas and Bacillus subtilis α-amylase, respectively. Far-UV CD studies revealed the characteristic dichoric band at 222 nm for α-helical structure was shifted to 215 nm in porcine pancreatic α-amylase upon AgNP binding. Further, structural conformation change with peak shifts and the possible binding residues was confirmed through FTIR spectroscopy. -- Highlights: • AgNPs were synthesized using modified Creighton's method and characterized. • Structural changes analyzed by UV–vis, fluorescence spectroscopy. • CD and FTIR spectra reveal the secondary structure conformation change. • Potential application in food industry.
Paul, Amlan; Das, Debabrata
2017-01-01
A theoretical study on free vibration behavior of pre-stressed functionally graded material (FGM) beam is carried out. Power law variation of volume fraction along the thickness direction is considered. Geometric non-linearity is incorporated through von Kármán non-linear strain–displacement relationship. The governing equation for the static problem is obtained using minimum potential energy principle. The dynamic problem for the pre-stressed beam is formulated as an eigenvalue problem using...
Huang, Xinchuan; Fortenberry, Ryan Clifton; Lee, Timothy J.
2013-01-01
Very recently, molecular rotational transitions observed in the photon-dominated region of the Horsehead nebula have been attributed to l-C3H+. In an effort to corroborate this finding, we employed state-of-the art and proven high-accuracy quantum chemical techniques to compute spectroscopic constants for this cation and its isotopologues. Even though the B rotational constant from the fit of the observed spectrum and our computations agree to within 20 MHz, a typical level of accuracy, the D rotational constant differs by more than 40%, while the H rotational constant differs by three orders of magnitude. With the likely errors in the rotational transition energies resulting from this difference in D on the order of 1 MHz for the lowest observed transition (J = 4 yields 3) and growing as J increases, the assignment of the observed rotational lines from the Horsehead nebula to l-C3H+ is questionable.
Directory of Open Access Journals (Sweden)
Wei Xu
2016-01-01
Full Text Available Taking the underground powerhouse of a pumped storage power station as the engineering background, this study established a 3D finite element model of the main and auxiliary powerhouse and performed the dynamic harmonica calculation for its fluctuating pressure. Based on the power flow theory, the ANSYS Parametric Design Language (APDL procedure was completed to calculate the power transmission in the powerhouse. The law of dominant path recognition was first proposed to assess the structure’s dominant transmission using a numerical solution on nodes in the model. The conductivity of the closed-cell foam that filled the structure’s joints was examined, as were the dynamic transmission features of the rock around and beneath the powerhouse. The results indicated that, as a structural joint filler, closed-cell foam could actively restrict vibration transmission, and the directions of dynamic transmission were mainly perpendicular to and along the river in the foundation rock. Approximately 20 percent of the foundation rock beneath the auxiliary powerhouse was disturbed by the concrete around the spiral case and induced vibrations in the powerhouse’s lower floors. Vibration in the higher floors was derived from downstream rock, and the dynamic transmission effect had a clear advantage along the horizontal direction.
2009-01-01
Ed Witten is one of the leading scientists in the field of string theory, the theory that describes elementary particles as vibrating strings. This week he leaves CERN after having spent a few months here on sabbatical. His wish is that the LHC will unveil supersymmetry.
DEFF Research Database (Denmark)
Jönsson, Jeppe; Hansen, Lars Pilegaard
1994-01-01
concerned with spectator-induced vertical vibrations on grandstands. The idea is to use impulse response analysis and base the load description on the load impulse. If the method is feasable, it could be used in connection with the formulation of requirements in building codes. During the last two decades...... work has been done on the measurement of the exact load functions and related reponse analysis. A recent work using a spectral description has been performed by Per-Erik Erikson and includes a good literature survey. Bachmann and Ammann give a good overview of vibrations caused by human activity. Other...
49 CFR 178.985 - Vibration test.
2010-10-01
... 49 Transportation 2 2010-10-01 2010-10-01 false Vibration test. 178.985 Section 178.985... Testing of Large Packagings § 178.985 Vibration test. (a) General. All rigid Large Packaging and flexible Large Packaging design types must be capable of withstanding the vibration test. (b) Test method. (1) A...
Frey, E. Ramsey; Sygula, Andrzej; Hammer, Nathan I.
2014-01-01
This laboratory exercise introduces undergraduate chemistry majors to the spectroscopic and theoretical study of the polycyclic aromatic hydrocarbon (PAH), corannulene. Students explore the spectroscopic properties of corannulene using UV-vis and Raman vibrational spectroscopies. They compare their experimental results to simulated vibrational…
Benković, T.; Kenđel, A.; Parlov-Vuković, J.; Kontrec, D.; Chiş, V.; Miljanić, S.; Galić, N.
2018-02-01
Structural analyses of aroylhydrazones were performed by computational and spectroscopic methods (solid state NMR, 1 and 2D NMR spectroscopy, FT-IR (ATR) spectroscopy, Raman spectroscopy, UV-Vis spectrometry and spectrofluorimetry) in solid state and in solution. The studied compounds were N‧-(2,3-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (1), N‧-(2,5-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (2), N‧-(3-chloro-2-hydroxy-phenylmethylidene)-3-pyridinecarbohydrazide (3), and N‧-(2-hydroxy-4-methoxyphenyl-methylidene)-3-pyridinecarbohydrazide (4). Both in solid state and in solution, all compounds were in ketoamine form (form I, sbnd COsbnd NHsbnd Ndbnd Csbnd), stabilized by intramolecular H-bond between hydroxyl proton and nitrogen atom of the Cdbnd N group. In solid state, the Cdbnd O group of 1-4 were involved in additional intermolecular H-bond between closely packed molecules. Among hydrazones studied, the chloro- and methoxy-derivatives have shown pH dependent and reversible fluorescence emission connected to deprotonation/protonation of salicylidene part of the molecules. All findings acquired by experimental methods (NMR, IR, Raman, and UV-Vis spectra) were in excellent agreement with those obtained by computational methods.
El-Masry, Amal A.; Hammouda, Mohammed E. A.; El-Wasseef, Dalia R.; El-Ashry, Saadia M.
2018-02-01
Two simple, sensitive, rapid, validated and cost effective spectroscopic methods were established for quantification of antihistaminic drug azelastine (AZL) in bulk powder as well as in pharmaceutical dosage forms. In the first method (A) the absorbance difference between acidic and basic solutions was measured at 228 nm, whereas in the second investigated method (B) the binary complex formed between AZL and Eosin Y in acetate buffer solution (pH 3) was measured at 550 nm. Different criteria that have critical influence on the intensity of absorption were deeply studied and optimized so as to achieve the highest absorption. The proposed methods obeyed Beer's low in the concentration range of (2.0-20.0 μg·mL- 1) and (0.5-15.0 μg·mL- 1) with % recovery ± S.D. of (99.84 ± 0.87), (100.02 ± 0.78) for methods (A) and (B), respectively. Furthermore, the proposed methods were easily applied for quality control of pharmaceutical preparations without any conflict with its co-formulated additives, and the analytical results were compatible with those obtained by the comparison one with no significant difference as insured by student's t-test and the variance ratio F-test. Validation of the proposed methods was performed according the ICH guidelines in terms of linearity, limit of quantification, limit of detection, accuracy, precision and specificity, where the analytical results were persuasive. The absorption spectrum of AZL (16 μg·mL- 1) in 0.1 M HCl. The absorption spectrum of AZL (16 μg·mL- 1) in 0.1 M NaOH. The difference absorption spectrum of AZL (16 μg·mL- 1) in 0.1 M NaOH vs 0.1 M HCl. The absorption spectrum of eosin binary complex with AZL (10 μg·mL- 1).
Vibrational Damping of Composite Materials
Biggerstaff, Janet M.
2006-01-01
The purpose of this research was to develop new methods of vibrational damping in polymeric composite materials along with expanding the knowledge of currently used vibrational damping methods. A new barrier layer technique that dramatically increased damping in viscoelastic damping materials that interacted with the composite resin was created. A method for testing the shear strength of damping materials cocured in composites was developed. Directional damping materials, where the loss facto...
Lee, M; Won, K; Kim, E J; Hwang, J S; Lee, H K
2018-02-20
The stratum corneum (SC) is the most important layer for the barrier function of skin, so investigation of the SC is very important in cosmetic and medical research. Here, we calculated the SC thickness using the depth profile of the skin's water concentration based on previously described methods, and then compared the results. Seven Korean women in their 30s participated in this study. Raman spectroscopy was used to measure the in vivo depth profile of skin water concentration. A total of 21 areas were measured at forearm. Microsoft Excel 2007 was used to calculate SC thickness based on the slope and intersection methods. The slope method and the intersection method gave a forearm SC thickness calculated at 21.3 ± 2.6 μm and 17.6 ± 2.8 μm, respectively. There was a significant difference between the two calculation methods but the two methods showed strong correlation of SC thickness results (r = .899). Although there was a difference in calculated SC thickness of about 20% between the two methods, these results reveal that the two SC thickness calculation methods using Raman spectroscopy were suitable for measuring SC thickness, a finding consistent with other published results. © 2018 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.
Fergusson, Neil J.
1992-01-01
In addition to an extensive review of the literature on exact and corrective displacement based methods of vibration analysis, a few theorems are proven concerning the various structural matrices involved in such analyses. In particular, the consistent mass matrix and the quasi-static mass matrix are shown to be equivalent, in the sense that the terms in their respective Taylor expansions are proportional to one another, and that they both lead to the same dynamic stiffness matrix when used with the appropriate stiffness matrix.
Molecular vibrations the theory of infrared and Raman vibrational spectra
Wilson, E Bright; Cross, Paul C
1980-01-01
Pedagogical classic and essential reference focuses on mathematics of detailed vibrational analyses of polyatomic molecules, advancing from application of wave mechanics to potential functions and methods of solving secular determinant.
Sekine, Taito; Asatyas, Syifa; Sato, Chikako; Morita, Shigeaki; Tanaka, Masaru; Hayashi, Tomohiro
Unequivocal dependence of bioinertness of self-assembled monolayers of methoxy-tri(ethylene glycol)-terminated alkanethiol (EG3-OMe SAMs) on their packing density has been a mystery for more than two decades. We tackled this long-standing question by performing surface force and surface-enhanced infrared absorption (SEIRA) spectroscopic measurements. Our surface force measurements revealed a physical barrier of interfacial water in the vicinity of the Au-supported EG3-OMe SAM (low packing density), whereas the Ag-supported one (high packing density) did not possess such interfacial water. In addition, the results of SEIRA measurements clearly exhibited that hydrogen bonding states of the interfacial water differ depending on the substrates. We also characterized the bioinertness of these SAMs by protein adsorption tests and adhesion assays of platelet and human umbilical vein endothelial cells. The hydrogen bonding states of the interfacial water and water-induced interaction clearly correlated with the bioinertness of the SAMs, suggesting that the interfacial water plays an important role determining the interaction of the SAMs with biomolecules and cells.
El-Mansy, M. A. M.
2017-08-01
Structural and vibrational spectroscopic studies were performed on indigo carmine (IC) isomers using FT-IR spectral analysis along with DFT/B3LYP method utilizing Gaussian 09 software. GaussView 5 program has been employed to perform a detailed interpretation of vibrational spectra. Simulation of infrared spectra has led to an excellent overall agreement with the observed spectral patterns. Mulliken population analyses on atomic charges, MEP, HOMO-LUMO, NLO, first order hyperpolarizability and thermodynamic properties have been examined by (DFT/B3LYP) method with the SDD basis set level. Density of state spectra (DOS) were calculated using GaussSum 3 at the same level of theory. Molecular modeling approved that DOS Spectra are the most significant tools for differentiating between two IC isomers so far. Moreover, The IC isomers (cis-isomer) have shown an extended applicability for manufacturing both NLO and photovoltaic devices such as solar cells.
The origins of vibration theory
Dimarogonas, A. D.
1990-07-01
The Ionian School of natural philosophy introduced the scientific method of dealing with natural phenomena and the rigorous proofs for abstract propositions. Vibration theory was initiated by the Pythagoreans in the fifth century BC, in association with the theory of music and the theory of acoustics. They observed the natural frequency of vibrating systems and proved that it is a system property and that it does not depend on the excitation. Pythagoreans determined the fundamental natural frequencies of several simple systems, such as vibrating strings, pipes, vessels and circular plates. Aristoteles and the Peripatetic School founded mechanics and developed a fundamental understanding of statics and dynamics. In Alexandrian times there were substantial engineering developments in the field of vibration. The pendulum as a vibration, and probably time, measuring device was known in antiquity, and was further developed by the end of the first millennium AD.
Energy Technology Data Exchange (ETDEWEB)
Lewis, Nicholas H. C. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Dong, Hui [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Oliver, Thomas A. A. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Fleming, Graham R. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
2015-09-28
Two dimensional electronic spectroscopy has proven to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derive response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.
Energy Technology Data Exchange (ETDEWEB)
Lewis, Nicholas H. C.; Dong, Hui; Oliver, Thomas A. A.; Fleming, Graham R., E-mail: grfleming@lbl.gov [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720 (United States)
2015-09-28
Two dimensional electronic spectroscopy has proved to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derive response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.
Fan, Zhengwei; Jiang, Yu; Zhang, Shufeng; Chen, Xun
2017-01-01
A new research method based on vibration testing for the vibration fatigue of FRP was proposed in this paper. Through the testing on a closed-loop controlled vibration fatigue test system, the vibration fatigue phenomenon of typical carbon-fiber-reinforced plastic (CFRP) cantilevered laminate specimens was carefully studied. Moreover, a method based on the frequency response function was proposed to monitor the fatigue damage accumulation of specimens. On the basis of that, the influence fact...
Directory of Open Access Journals (Sweden)
David Camarena-Martinez
2016-01-01
Full Text Available For industry, the induction motors are essential elements in production chains. Despite the robustness of induction motors, they are susceptible to failures. The broken rotor bar (BRB fault in induction motors has received special attention since one of its characteristics is that the motor can continue operating with apparent normality; however, at certain point the fault may cause severe damage to the motor. In this work, a methodology to detect BRBs using vibration signals is proposed. The methodology uses the Shannon entropy to quantify the amount of information provided by the vibration signals, which changes due to the presence of new frequency components associated with the fault. For automatic diagnosis, the K-means cluster algorithm and a decision-making unit that looks for the nearest cluster through the Euclidian distance are applied. Unlike other reported works, the proposal can diagnose the BRB condition during startup transient and steady state regimes of operation. Additionally, the proposal is also implemented into a field programmable gate array in order to offer a low-cost and low-complex online monitoring system. The obtained results demonstrate the proposal effectiveness to diagnose half, one, and two BRBs.
Han, Huixian; Li, Anyang; Guo, Hua
2014-12-01
A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S0) electronic state has been constructed by fitting ˜37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm-1. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies up to 12 700 cm-1 above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.
Condensed tannins (CTs) consist of oligomers and polymers of flavan-3-ol subunits varying in hydroxylation patterns, cis- and trans-configuration of C-ring substituents, interflavan bond connections, mean degree of polymerization (mDP), and extent of esterification. Robust analytical methods to dete...
Directory of Open Access Journals (Sweden)
Zhuqing Xiao
2013-01-01
Full Text Available Fried bread sticks (FBS are one of the most widely consumed deep fried food products in China. Understanding the fat and moisture content in FBS will help consumers make healthy food choices as well as assist food processors to provide FBS with desirable quality. Rapid Fourier transform near-infrared methods (FT-NIR were developed for determining fat and moisture content in FBS collected from 123 different vendors in Shanghai, China. FBS samples with minimum sample preparation (either finely or coarsely ground were used for NIR analyses. Spectra of FBS were treated with different mathematic pretreatments before being used to build models between the spectral information and fat (7.71%–30.89% or moisture (17.39%–32.65% content in FBS. Finely ground samples may lead to slightly more robust PLS models, but the particle sizes of ground FBS samples did not seriously affect the predictability of the models with appropriate mathematical treatments. The fat and moisture content in FBS predicted by FT-NIR methods had very good correlation with their values determined via traditional methods (fat, R2=0.965; moisture, R2=0.983, which clearly indicated that FT-NIR methods could be used as an effective tool for rapid determination of fat and moisture content in FBS.
Isac Paulraj, E.; Muthu, S.
2013-05-01
This work presents the characterization of (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol (abbreviated as HEHMPT) by quantum chemical calculations and spectral techniques. The spectroscopic properties were investigated by FT-IR, FT-Raman and UV-Vis techniques. The FT-IR spectrum (4000-400 cm-1) and FT-Raman spectrum (4000-100 cm-1) in solid phase was recorded for HEHMPT. The UV-Vis absorption spectrum of the HEHMPT that dissolved in water was recorded in the range of 100-400 nm. The structural and spectroscopic data of the molecule were obtained from B3LYP and M06-2X with 6-31G(d,p) basis set calculations. The theoretical wavenumbers were scaled and compared with experimental FT-IR and FT-Raman spectra. The complete assignments were performed on the basis of the normal co-ordinate analysis (NCA), experimental results and potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method, interpreted in terms of fundamental modes. The stable geometry of the compound has been determined from the potential energy surface scan. The stability of molecule has been analyzed by NBO analysis. The molecule orbital contributions were studied by using the total (TDOS), partial (PDOS), and overlap population (OPDOS) density of states. The electronic properties like UV spectral analysis and HOMO-LUMO energies were reported. The calculated HOMO and LUMO energies shows that charge transfer interactions taking place within the molecule. Mulliken population analysis on atomic charges is also calculated.
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Mahmoud Mohamed Issa
2013-01-01
Full Text Available Two chemometrics-assisted UV spectrophotometric methods were proposed for the resolution of ternary mixtures without any chemical pretreatment. The first method is based on modification of H-point standard addition method which permits simultaneous analysis of three species from a unique calibration set by making the simultaneous addition of the three analytes. Quotient between the spectra of aspirin, atorvastatin, and clopidogrel was obtained and the results showed that simultaneous determination of aspirin, atorvastatin, and clopidogrel can be obeyed in the linear range 2.5–20 μg mL−1 of aspirin, 2.5–17.5 μg mL−1 of atorvastatin, and 2.5–20 μg mL−1 of clopidogrel in ternary mixture. The second method is based on the combination of the first derivative spectra and Cramer's matrix rule. In the matrix calculation, clopidogrel has zero crossing point at 316.8 and 212 nm, while for atorvastatin the zero crossing point at 250 nm where the matrix is greatly simplified and easily solved. The linear concentration ranges were 2.5–20 μg mL−1 aspirin, 2.5–17.5 μg mL−1 atorvastatin and 2.5–20 μg mL−1 clopidogrel in ternary mixtures. The results proved that the simultaneous determination of aspirin, atorvastatin, and clopidogrel could be obeyed. Both methods were applied for capsules containing the three ingredients and results were in good concordance with alternative liquid chromatography.